(3S,4R)-1-(2-hydroxyethyl)-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid

C16H22N2O5 — CID 67503446

IUPAC(3S,4R)-1-(2-hydroxyethyl)-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
SMILESO=C(N[C@@H]1CCN(CCO)C[C@@H]1C(=O)O)OCc1ccccc1
InChIInChI=1S/C16H22N2O5/c19-9-8-18-7-6-14(13(10-18)15(20)21)17-16(22)23-11-12-4-2-1-3-5-12/h1-5,13-14,19H,6-11H2,(H,17,22)(H,20,21)/t13-,14+/m0/s1
InChIKeyQWKLMQKDSVKMSR-UONOGXRCSA-N
MW322.36 g/mol
LogP0.68
Rot. Bonds6

About (3S,4R)-1-(2-hydroxyethyl)-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid

(3S,4R)-1-(2-hydroxyethyl)-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid (PubChem CID 67503446) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is (3S,4R)-1-(2-hydroxyethyl)-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(2-hydroxyethyl)-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
PubChem CID67503446
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name(3S,4R)-1-(2-hydroxyethyl)-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
SMILESO=C(N[C@@H]1CCN(CCO)C[C@@H]1C(=O)O)OCc1ccccc1
InChIInChI=1S/C16H22N2O5/c19-9-8-18-7-6-14(13(10-18)15(20)21)17-16(22)23-11-12-4-2-1-3-5-12/h1-5,13-14,19H,6-11H2,(H,17,22)(H,20,21)/t13-,14+/m0/s1
InChIKeyQWKLMQKDSVKMSR-UONOGXRCSA-N
XLogP0.68
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-methyl-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 66775278
benzyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate
CID 66566464
(3S,4R)-4-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylic acid
CID 91439797
(3S,4S)-4-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylic acid
CID 145450382
(3R,4R)-1-(2-hydroxyethyl)-2-methyl-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 66775251
(3R,4R)-1-[2-(5,7-difluoro-2-oxoquinolin-1-yl)ethyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 67502519
(1S,6S)-6-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid
CID 7157276
benzyl N-[1-(2-aminoethyl)pyrrolidin-3-yl]carbamate
CID 66566535
benzyl N-(1-azabicyclo[3.3.1]nonan-4-yl)carbamate
CID 130993442
benzyl N-cyclopropyl-N-[1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate
CID 66566520
benzyl N-(2-carbamoylcyclohexyl)carbamate
CID 72740883
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(2-hydroxyethyl)-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(2-hydroxyethyl)-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid (CID 67503446) is (3S,4R)-1-(2-hydroxyethyl)-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(2-hydroxyethyl)-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(2-hydroxyethyl)-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid is O=C(N[C@@H]1CCN(CCO)C[C@@H]1C(=O)O)OCc1ccccc1.
What is the InChIKey of (3S,4R)-1-(2-hydroxyethyl)-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid?
The InChIKey is QWKLMQKDSVKMSR-UONOGXRCSA-N. The full InChI is InChI=1S/C16H22N2O5/c19-9-8-18-7-6-14(13(10-18)15(20)21)17-16(22)23-11-12-4-2-1-3-5-12/h1-5,13-14,19H,6-11H2,(H,17,22)(H,20,21)/t13-,14+/m0/s1.
What are the key properties of (3S,4R)-1-(2-hydroxyethyl)-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid?
(3S,4R)-1-(2-hydroxyethyl)-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid has a molecular weight of 322.36 g/mol, XLogP of 0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(2-hydroxyethyl)-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid is sourced from PubChem (CID 67503446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).