1-[(3S,4R)-4-methyl-1,2-bis(phenylmethoxycarbonyl)pyrrolidin-3-yl]cyclopropane-1-carboxylic acid

C25H27NO6 — CID 150120130

IUPAC1-[(3S,4R)-4-methyl-1,2-bis(phenylmethoxycarbonyl)pyrrolidin-3-yl]cyclopropane-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)C(C(=O)OCc2ccccc2)[C@@H]1C1(C(=O)O)CC1
InChIInChI=1S/C25H27NO6/c1-17-14-26(24(30)32-16-19-10-6-3-7-11-19)21(20(17)25(12-13-25)23(28)29)22(27)31-15-18-8-4-2-5-9-18/h2-11,17,20-21H,12-16H2,1H3,(H,28,29)/t17-,20+,21?/m0/s1
InChIKeyDZBOLOWHLJOJBH-DVUUQMMQSA-N
MW437.49 g/mol
LogP3.87
Rot. Bonds7

About 1-[(3S,4R)-4-methyl-1,2-bis(phenylmethoxycarbonyl)pyrrolidin-3-yl]cyclopropane-1-carboxylic acid

1-[(3S,4R)-4-methyl-1,2-bis(phenylmethoxycarbonyl)pyrrolidin-3-yl]cyclopropane-1-carboxylic acid (PubChem CID 150120130) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is 1-[(3S,4R)-4-methyl-1,2-bis(phenylmethoxycarbonyl)pyrrolidin-3-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3S,4R)-4-methyl-1,2-bis(phenylmethoxycarbonyl)pyrrolidin-3-yl]cyclopropane-1-carboxylic acid
PubChem CID150120130
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name1-[(3S,4R)-4-methyl-1,2-bis(phenylmethoxycarbonyl)pyrrolidin-3-yl]cyclopropane-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)C(C(=O)OCc2ccccc2)[C@@H]1C1(C(=O)O)CC1
InChIInChI=1S/C25H27NO6/c1-17-14-26(24(30)32-16-19-10-6-3-7-11-19)21(20(17)25(12-13-25)23(28)29)22(27)31-15-18-8-4-2-5-9-18/h2-11,17,20-21H,12-16H2,1H3,(H,28,29)/t17-,20+,21?/m0/s1
InChIKeyDZBOLOWHLJOJBH-DVUUQMMQSA-N
XLogP3.87
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 178194460
benzyl (3S,4S,7S)-3,4,7-trimethyl-2,3,4,7-tetrahydroazepine-1-carboxylate
CID 158629836
dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride
CID 18346184
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
benzyl (2S,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 97112056
benzyl (2R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 86724500
tribenzyl (2S,3R)-pyrrolidine-1,2,3-tricarboxylate
CID 10648165
2-O-benzyl 3-O-tert-butyl (3S,3aS,6aR)-3a,6a-diamino-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 70314406
4-O,5-O-dibenzyl 1-O-tert-butyl (3aS,4R,6aR)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,4,5-tricarboxylate
CID 170612287
1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate;(2S)-4-fluoro-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 158120417
benzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 59273049
benzyl (2R,3R)-3-methoxy-2-methylazetidine-1-carboxylate
CID 168975628

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-methyl-1,2-bis(phenylmethoxycarbonyl)pyrrolidin-3-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(3S,4R)-4-methyl-1,2-bis(phenylmethoxycarbonyl)pyrrolidin-3-yl]cyclopropane-1-carboxylic acid (CID 150120130) is 1-[(3S,4R)-4-methyl-1,2-bis(phenylmethoxycarbonyl)pyrrolidin-3-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(3S,4R)-4-methyl-1,2-bis(phenylmethoxycarbonyl)pyrrolidin-3-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(3S,4R)-4-methyl-1,2-bis(phenylmethoxycarbonyl)pyrrolidin-3-yl]cyclopropane-1-carboxylic acid is C[C@H]1CN(C(=O)OCc2ccccc2)C(C(=O)OCc2ccccc2)[C@@H]1C1(C(=O)O)CC1.
What is the InChIKey of 1-[(3S,4R)-4-methyl-1,2-bis(phenylmethoxycarbonyl)pyrrolidin-3-yl]cyclopropane-1-carboxylic acid?
The InChIKey is DZBOLOWHLJOJBH-DVUUQMMQSA-N. The full InChI is InChI=1S/C25H27NO6/c1-17-14-26(24(30)32-16-19-10-6-3-7-11-19)21(20(17)25(12-13-25)23(28)29)22(27)31-15-18-8-4-2-5-9-18/h2-11,17,20-21H,12-16H2,1H3,(H,28,29)/t17-,20+,21?/m0/s1.
What are the key properties of 1-[(3S,4R)-4-methyl-1,2-bis(phenylmethoxycarbonyl)pyrrolidin-3-yl]cyclopropane-1-carboxylic acid?
1-[(3S,4R)-4-methyl-1,2-bis(phenylmethoxycarbonyl)pyrrolidin-3-yl]cyclopropane-1-carboxylic acid has a molecular weight of 437.49 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-methyl-1,2-bis(phenylmethoxycarbonyl)pyrrolidin-3-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 150120130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).