dimethyl (4S)-2-(2-chloro-5-nitropyrimidin-4-yl)oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C16H21ClN4O9 — CID 169193384

About dimethyl (4S)-2-(2-chloro-5-nitropyrimidin-4-yl)oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

dimethyl (4S)-2-(2-chloro-5-nitropyrimidin-4-yl)oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 169193384) has the molecular formula C16H21ClN4O9 and a molecular weight of 448.82 g/mol. Its IUPAC name is dimethyl (4S)-2-(2-chloro-5-nitropyrimidin-4-yl)oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

• Compound Name: dimethyl (4S)-2-(2-chloro-5-nitropyrimidin-4-yl)oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
• PubChem CID: 169193384
• Molecular Formula: C16H21ClN4O9
• Molecular Weight: 448.82 g/mol
• Exact Mass: 448.10
• IUPAC Name: dimethyl (4S)-2-(2-chloro-5-nitropyrimidin-4-yl)oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
• SMILES: COC(=O)C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)Oc1nc(Cl)ncc1[N+](=O)[O-]
• InChI: InChI=1S/C16H21ClN4O9/c1-16(2,3)30-15(24)19-8(12(22)27-4)6-10(13(23)28-5)29-11-9(21(25)26)7-18-14(17)20-11/h7-8,10H,6H2,1-5H3,(H,19,24)/t8-,10?/m0/s1
• InChIKey: TYQMZCBXGDRNND-PEHGTWAWSA-N
• XLogP: 1.41
• TPSA: 169.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.82
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl (4S)-2-(2-chloro-5-nitropyrimidin-4-yl)oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?

The IUPAC name of dimethyl (4S)-2-(2-chloro-5-nitropyrimidin-4-yl)oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 169193384) is dimethyl (4S)-2-(2-chloro-5-nitropyrimidin-4-yl)oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

What is the SMILES notation for dimethyl (4S)-2-(2-chloro-5-nitropyrimidin-4-yl)oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?

The canonical SMILES for dimethyl (4S)-2-(2-chloro-5-nitropyrimidin-4-yl)oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is COC(=O)C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)Oc1nc(Cl)ncc1[N+](=O)[O-].

What is the InChIKey of dimethyl (4S)-2-(2-chloro-5-nitropyrimidin-4-yl)oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?

The InChIKey is TYQMZCBXGDRNND-PEHGTWAWSA-N. The full InChI is InChI=1S/C16H21ClN4O9/c1-16(2,3)30-15(24)19-8(12(22)27-4)6-10(13(23)28-5)29-11-9(21(25)26)7-18-14(17)20-11/h7-8,10H,6H2,1-5H3,(H,19,24)/t8-,10?/m0/s1.

What are the key properties of dimethyl (4S)-2-(2-chloro-5-nitropyrimidin-4-yl)oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?

dimethyl (4S)-2-(2-chloro-5-nitropyrimidin-4-yl)oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 448.82 g/mol, XLogP of 1.41, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (4S)-2-(2-chloro-5-nitropyrimidin-4-yl)oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 169193384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).