1-O-tert-butyl 2-O-methyl (2S,4S)-4-(3-phenylmethoxypropoxy)pyrrolidine-1,2-dicarboxylate;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid

C41H60N2O12 — CID 159933465

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S)-4-(3-phenylmethoxypropoxy)pyrrolidine-1,2-dicarboxylate;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](OCCCOCc2ccccc2)C[C@H]1C(=O)O.COC(=O)[C@@H]1C[C@H](OCCCOCc2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO6.C20H29NO6/c1-21(2,3)28-20(24)22-14-17(13-18(22)19(23)25-4)27-12-8-11-26-15-16-9-6-5-7-10-16;1-20(2,3)27-19(24)21-13-16(12-17(21)18(22)23)26-11-7-10-25-14-15-8-5-4-6-9-15/h5-7,9-10,17-18H,8,11-15H2,1-4H3;4-6,8-9,16-17H,7,10-14H2,1-3H3,(H,22,23)/t17-,18-;16-,17-/m00/s1
InChIKeyNZYACXAVNNBUMF-KDBMAPCHSA-N
MW772.93 g/mol
LogP6.23
Rot. Bonds16

About 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(3-phenylmethoxypropoxy)pyrrolidine-1,2-dicarboxylate;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid

1-O-tert-butyl 2-O-methyl (2S,4S)-4-(3-phenylmethoxypropoxy)pyrrolidine-1,2-dicarboxylate;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid (PubChem CID 159933465) has the molecular formula C41H60N2O12 and a molecular weight of 772.93 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(3-phenylmethoxypropoxy)pyrrolidine-1,2-dicarboxylate;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-(3-phenylmethoxypropoxy)pyrrolidine-1,2-dicarboxylate;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
PubChem CID159933465
Molecular FormulaC41H60N2O12
Molecular Weight772.93 g/mol
Exact Mass772.41
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-(3-phenylmethoxypropoxy)pyrrolidine-1,2-dicarboxylate;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](OCCCOCc2ccccc2)C[C@H]1C(=O)O.COC(=O)[C@@H]1C[C@H](OCCCOCc2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO6.C20H29NO6/c1-21(2,3)28-20(24)22-14-17(13-18(22)19(23)25-4)27-12-8-11-26-15-16-9-6-5-7-10-16;1-20(2,3)27-19(24)21-13-16(12-17(21)18(22)23)26-11-7-10-25-14-15-8-5-4-6-9-15/h5-7,9-10,17-18H,8,11-15H2,1-4H3;4-6,8-9,16-17H,7,10-14H2,1-3H3,(H,22,23)/t17-,18-;16-,17-/m00/s1
InChIKeyNZYACXAVNNBUMF-KDBMAPCHSA-N
XLogP6.23
TPSA159.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.93
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(3-phenylmethoxypropoxy)pyrrolidine-1,2-dicarboxylate;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(3-phenylmethoxypropoxy)pyrrolidine-1,2-dicarboxylate;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(3-phenylmethoxypropoxy)pyrrolidine-1,2-dicarboxylate;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid (CID 159933465) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(3-phenylmethoxypropoxy)pyrrolidine-1,2-dicarboxylate;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(3-phenylmethoxypropoxy)pyrrolidine-1,2-dicarboxylate;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(3-phenylmethoxypropoxy)pyrrolidine-1,2-dicarboxylate;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](OCCCOCc2ccccc2)C[C@H]1C(=O)O.COC(=O)[C@@H]1C[C@H](OCCCOCc2ccccc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(3-phenylmethoxypropoxy)pyrrolidine-1,2-dicarboxylate;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid?
The InChIKey is NZYACXAVNNBUMF-KDBMAPCHSA-N. The full InChI is InChI=1S/C21H31NO6.C20H29NO6/c1-21(2,3)28-20(24)22-14-17(13-18(22)19(23)25-4)27-12-8-11-26-15-16-9-6-5-7-10-16;1-20(2,3)27-19(24)21-13-16(12-17(21)18(22)23)26-11-7-10-25-14-15-8-5-4-6-9-15/h5-7,9-10,17-18H,8,11-15H2,1-4H3;4-6,8-9,16-17H,7,10-14H2,1-3H3,(H,22,23)/t17-,18-;16-,17-/m00/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(3-phenylmethoxypropoxy)pyrrolidine-1,2-dicarboxylate;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid?
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(3-phenylmethoxypropoxy)pyrrolidine-1,2-dicarboxylate;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid has a molecular weight of 772.93 g/mol, XLogP of 6.23, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(3-phenylmethoxypropoxy)pyrrolidine-1,2-dicarboxylate;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 159933465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).