benzyl N-[(2S)-1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C23H28N2O5 — CID 25496967

IUPACbenzyl N-[(2S)-1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc([C@H]2CCCN2C(=O)[C@H](C)NC(=O)OCc2ccccc2)cc1OC
InChIInChI=1S/C23H28N2O5/c1-16(24-23(27)30-15-17-8-5-4-6-9-17)22(26)25-13-7-10-19(25)18-11-12-20(28-2)21(14-18)29-3/h4-6,8-9,11-12,14,16,19H,7,10,13,15H2,1-3H3,(H,24,27)/t16-,19+/m0/s1
InChIKeyBRNSRPBZWRDVCM-QFBILLFUSA-N
MW412.49 g/mol
LogP3.68
Rot. Bonds7

About benzyl N-[(2S)-1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 25496967) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID25496967
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Namebenzyl N-[(2S)-1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc([C@H]2CCCN2C(=O)[C@H](C)NC(=O)OCc2ccccc2)cc1OC
InChIInChI=1S/C23H28N2O5/c1-16(24-23(27)30-15-17-8-5-4-6-9-17)22(26)25-13-7-10-19(25)18-11-12-20(28-2)21(14-18)29-3/h4-6,8-9,11-12,14,16,19H,7,10,13,15H2,1-3H3,(H,24,27)/t16-,19+/m0/s1
InChIKeyBRNSRPBZWRDVCM-QFBILLFUSA-N
XLogP3.68
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(2S)-1-oxo-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-2-yl]carbamate
CID 44756126
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 131632935
(2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 6992428
[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]phosphonous acid
CID 22811652
(2S)-1-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18611257
2-(benzhydrylamino)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 78841057
benzyl N-[(2S,3R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 56845611
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 18147717
benzyl N-[(2R)-1-[2-[(1R)-1-hydroxy-2-methylpropyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67947010
benzyl N-[1-oxo-1-[2-[phenoxy(phenylsulfanyl)phosphoryl]pyrrolidin-1-yl]propan-2-yl]carbamate
CID 142064763

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 25496967) is benzyl N-[(2S)-1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is COc1ccc([C@H]2CCCN2C(=O)[C@H](C)NC(=O)OCc2ccccc2)cc1OC.
What is the InChIKey of benzyl N-[(2S)-1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is BRNSRPBZWRDVCM-QFBILLFUSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-16(24-23(27)30-15-17-8-5-4-6-9-17)22(26)25-13-7-10-19(25)18-11-12-20(28-2)21(14-18)29-3/h4-6,8-9,11-12,14,16,19H,7,10,13,15H2,1-3H3,(H,24,27)/t16-,19+/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 412.49 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 25496967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).