2-[(3S)-3-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]acetic acid

C15H20N2O4 — CID 96554065

IUPAC2-[(3S)-3-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1CC[C@@H](CNC(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H20N2O4/c18-14(19)10-17-7-6-13(9-17)8-16-15(20)21-11-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,16,20)(H,18,19)/t13-/m0/s1
InChIKeyAADDTSQKHCTCIU-ZDUSSCGKSA-N
MW292.33 g/mol
LogP1.32
Rot. Bonds6

About 2-[(3S)-3-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]acetic acid

2-[(3S)-3-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]acetic acid (PubChem CID 96554065) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-[(3S)-3-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]acetic acid
PubChem CID96554065
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name2-[(3S)-3-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1CC[C@@H](CNC(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H20N2O4/c18-14(19)10-17-7-6-13(9-17)8-16-15(20)21-11-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,16,20)(H,18,19)/t13-/m0/s1
InChIKeyAADDTSQKHCTCIU-ZDUSSCGKSA-N
XLogP1.32
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]acetic acid
CID 66566865
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
benzyl N-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]methyl]carbamate
CID 96553888
3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
CID 22350247
benzyl N-[(4-aminocyclohexyl)methyl]carbamate
CID 59845659
2-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]acetic acid
CID 66566868
benzyl N-[[(3S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]carbamate
CID 96553995
benzyl N-[[(3R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]carbamate
CID 96553994
2-[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]piperidin-1-yl]acetic acid
CID 165476394
2-[(2R)-2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]acetic acid
CID 96554064
benzyl N-(spiro[2.5]octan-6-ylmethyl)carbamate
CID 71243330
benzyl N-[(1-prop-2-enoylpiperidin-3-yl)methyl]carbamate
CID 166410489

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]acetic acid (CID 96554065) is 2-[(3S)-3-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]acetic acid is O=C(O)CN1CC[C@@H](CNC(=O)OCc2ccccc2)C1.
What is the InChIKey of 2-[(3S)-3-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]acetic acid?
The InChIKey is AADDTSQKHCTCIU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N2O4/c18-14(19)10-17-7-6-13(9-17)8-16-15(20)21-11-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,16,20)(H,18,19)/t13-/m0/s1.
What are the key properties of 2-[(3S)-3-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]acetic acid?
2-[(3S)-3-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]acetic acid has a molecular weight of 292.33 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 96554065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).