chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carboxylate;[(2S)-3-methoxy-3-oxo-2-(pyridine-4-carbonylamino)propyl] pyridine-4-carboxylate;methyl (2S)-3-hydroxy-2-(pyridine-4-carbonylamino)propanoate;pyridine-4-carboxylic acid;dichloride

C81H89Cl3N12O22 — CID 159703787

About chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carboxylate;[(2S)-3-methoxy-3-oxo-2-(pyridine-4-carbonylamino)propyl] pyridine-4-carboxylate;methyl (2S)-3-hydroxy-2-(pyridine-4-carbonylamino)propanoate;pyridine-4-carboxylic acid;dichloride

chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carboxylate;[(2S)-3-methoxy-3-oxo-2-(pyridine-4-carbonylamino)propyl] pyridine-4-carboxylate;methyl (2S)-3-hydroxy-2-(pyridine-4-carbonylamino)propanoate;pyridine-4-carboxylic acid;dichloride (PubChem CID 159703787) has the molecular formula C81H89Cl3N12O22 and a molecular weight of 1689.02 g/mol. Its IUPAC name is chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carboxylate;[(2S)-3-methoxy-3-oxo-2-(pyridine-4-carbonylamino)propyl] pyridine-4-carboxylate;methyl (2S)-3-hydroxy-2-(pyridine-4-carbonylamino)propanoate;pyridine-4-carboxylic acid;dichloride.

Molecular Properties

• Compound Name: chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carboxylate;[(2S)-3-methoxy-3-oxo-2-(pyridine-4-carbonylamino)propyl] pyridine-4-carboxylate;methyl (2S)-3-hydroxy-2-(pyridine-4-carbonylamino)propanoate;pyridine-4-carboxylic acid;dichloride
• PubChem CID: 159703787
• Molecular Formula: C81H89Cl3N12O22
• Molecular Weight: 1689.02 g/mol
• Exact Mass: 1686.53
• IUPAC Name: chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carboxylate;[(2S)-3-methoxy-3-oxo-2-(pyridine-4-carbonylamino)propyl] pyridine-4-carboxylate;methyl (2S)-3-hydroxy-2-(pyridine-4-carbonylamino)propanoate;pyridine-4-carboxylic acid;dichloride
• SMILES: COC(=O)[C@H](CO)NC(=O)c1ccncc1.COC(=O)[C@H](COC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1.COC(=O)[C@H](COC(=O)c1ccncc1)NC(=O)c1ccncc1.C[C@@H](Cc1ccccc1)NC(=O)OCCl.O=C(O)c1ccncc1.[Cl-].[Cl-]
• InChI: InChI=1S/C38H41N5O9.C16H15N3O5.C11H14ClNO2.C10H12N2O4.C6H5NO2.2ClH/c1-27(22-29-10-6-4-7-11-29)39-37(47)51-25-42-18-14-31(15-19-42)34(44)41-33(36(46)49-3)24-50-35(45)32-16-20-43(21-17-32)26-52-38(48)40-28(2)23-30-12-8-5-9-13-30;1-23-16(22)13(19-14(20)11-2-6-17-7-3-11)10-24-15(21)12-4-8-18-9-5-12;1-9(13-11(14)15-8-12)7-10-5-3-2-4-6-10;1-16-10(15)8(6-13)12-9(14)7-2-4-11-5-3-7;8-6(9)5-1-3-7-4-2-5;;/h4-21,27-28,33H,22-26H2,1-3H3,(H-2,39,40,41,44,47,48);2-9,13H,10H2,1H3,(H,19,20);2-6,9H,7-8H2,1H3,(H,13,14);2-5,8,13H,6H2,1H3,(H,12,14);1-4H,(H,8,9);2*1H/t27-,28-,33-;13-;9-;8-;;;/m0000.../s1
• InChIKey: AQNRZRHDYLAOCI-MKCVJZOLSA-N
• XLogP: 0.30
• TPSA: 450.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 31
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1689.02
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carboxylate;[(2S)-3-methoxy-3-oxo-2-(pyridine-4-carbonylamino)propyl] pyridine-4-carboxylate;methyl (2S)-3-hydroxy-2-(pyridine-4-carbonylamino)propanoate;pyridine-4-carboxylic acid;dichloride?

The IUPAC name of chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carboxylate;[(2S)-3-methoxy-3-oxo-2-(pyridine-4-carbonylamino)propyl] pyridine-4-carboxylate;methyl (2S)-3-hydroxy-2-(pyridine-4-carbonylamino)propanoate;pyridine-4-carboxylic acid;dichloride (CID 159703787) is chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carboxylate;[(2S)-3-methoxy-3-oxo-2-(pyridine-4-carbonylamino)propyl] pyridine-4-carboxylate;methyl (2S)-3-hydroxy-2-(pyridine-4-carbonylamino)propanoate;pyridine-4-carboxylic acid;dichloride.

What is the SMILES notation for chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carboxylate;[(2S)-3-methoxy-3-oxo-2-(pyridine-4-carbonylamino)propyl] pyridine-4-carboxylate;methyl (2S)-3-hydroxy-2-(pyridine-4-carbonylamino)propanoate;pyridine-4-carboxylic acid;dichloride?

The canonical SMILES for chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carboxylate;[(2S)-3-methoxy-3-oxo-2-(pyridine-4-carbonylamino)propyl] pyridine-4-carboxylate;methyl (2S)-3-hydroxy-2-(pyridine-4-carbonylamino)propanoate;pyridine-4-carboxylic acid;dichloride is COC(=O)[C@H](CO)NC(=O)c1ccncc1.COC(=O)[C@H](COC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1.COC(=O)[C@H](COC(=O)c1ccncc1)NC(=O)c1ccncc1.C[C@@H](Cc1ccccc1)NC(=O)OCCl.O=C(O)c1ccncc1.[Cl-].[Cl-].

What is the InChIKey of chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carboxylate;[(2S)-3-methoxy-3-oxo-2-(pyridine-4-carbonylamino)propyl] pyridine-4-carboxylate;methyl (2S)-3-hydroxy-2-(pyridine-4-carbonylamino)propanoate;pyridine-4-carboxylic acid;dichloride?

The InChIKey is AQNRZRHDYLAOCI-MKCVJZOLSA-N. The full InChI is InChI=1S/C38H41N5O9.C16H15N3O5.C11H14ClNO2.C10H12N2O4.C6H5NO2.2ClH/c1-27(22-29-10-6-4-7-11-29)39-37(47)51-25-42-18-14-31(15-19-42)34(44)41-33(36(46)49-3)24-50-35(45)32-16-20-43(21-17-32)26-52-38(48)40-28(2)23-30-12-8-5-9-13-30;1-23-16(22)13(19-14(20)11-2-6-17-7-3-11)10-24-15(21)12-4-8-18-9-5-12;1-9(13-11(14)15-8-12)7-10-5-3-2-4-6-10;1-16-10(15)8(6-13)12-9(14)7-2-4-11-5-3-7;8-6(9)5-1-3-7-4-2-5;;/h4-21,27-28,33H,22-26H2,1-3H3,(H-2,39,40,41,44,47,48);2-9,13H,10H2,1H3,(H,19,20);2-6,9H,7-8H2,1H3,(H,13,14);2-5,8,13H,6H2,1H3,(H,12,14);1-4H,(H,8,9);2*1H/t27-,28-,33-;13-;9-;8-;;;/m0000.../s1.

What are the key properties of chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carboxylate;[(2S)-3-methoxy-3-oxo-2-(pyridine-4-carbonylamino)propyl] pyridine-4-carboxylate;methyl (2S)-3-hydroxy-2-(pyridine-4-carbonylamino)propanoate;pyridine-4-carboxylic acid;dichloride?

chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carboxylate;[(2S)-3-methoxy-3-oxo-2-(pyridine-4-carbonylamino)propyl] pyridine-4-carboxylate;methyl (2S)-3-hydroxy-2-(pyridine-4-carbonylamino)propanoate;pyridine-4-carboxylic acid;dichloride has a molecular weight of 1689.02 g/mol, XLogP of 0.30, 31 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carboxylate;[(2S)-3-methoxy-3-oxo-2-(pyridine-4-carbonylamino)propyl] pyridine-4-carboxylate;methyl (2S)-3-hydroxy-2-(pyridine-4-carbonylamino)propanoate;pyridine-4-carboxylic acid;dichloride is sourced from PubChem (CID 159703787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).