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

C17H24N2O5 — CID 66775251

IUPAC(3R,4R)-1-(2-hydroxyethyl)-2-methyl-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
SMILESCC1[C@H](C(=O)O)[C@H](NC(=O)OCc2ccccc2)CCN1CCO
InChIInChI=1S/C17H24N2O5/c1-12-15(16(21)22)14(7-8-19(12)9-10-20)18-17(23)24-11-13-5-3-2-4-6-13/h2-6,12,14-15,20H,7-11H2,1H3,(H,18,23)(H,21,22)/t12?,14-,15+/m1/s1
InChIKeyHMPPBFZPBVPEQF-UCWKZMIHSA-N
MW336.39 g/mol
LogP1.07
Rot. Bonds6

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

(3R,4R)-1-(2-hydroxyethyl)-2-methyl-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid (PubChem CID 66775251) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is (3R,4R)-1-(2-hydroxyethyl)-2-methyl-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(2-hydroxyethyl)-2-methyl-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
PubChem CID66775251
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name(3R,4R)-1-(2-hydroxyethyl)-2-methyl-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
SMILESCC1[C@H](C(=O)O)[C@H](NC(=O)OCc2ccccc2)CCN1CCO
InChIInChI=1S/C17H24N2O5/c1-12-15(16(21)22)14(7-8-19(12)9-10-20)18-17(23)24-11-13-5-3-2-4-6-13/h2-6,12,14-15,20H,7-11H2,1H3,(H,18,23)(H,21,22)/t12?,14-,15+/m1/s1
InChIKeyHMPPBFZPBVPEQF-UCWKZMIHSA-N
XLogP1.07
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-(2-hydroxyethyl)-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 67503446
(3S,4R)-1-methyl-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 66775278
(3S,4R)-4-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylic acid
CID 91439797
(3S,4S)-4-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylic acid
CID 145450382
2-(phenylmethoxycarbonylamino)bicyclo[3.1.0]hexane-6-carboxylic acid
CID 165449156
benzyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate
CID 66566464
benzyl N-(1-azabicyclo[3.3.1]nonan-4-yl)carbamate
CID 130993442
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamate
CID 11425456
benzyl N-(1-carbamoyl-3-methoxypiperidin-4-yl)carbamate
CID 140558127
benzyl N-(1-methylpiperidin-4-yl)carbamate;hydrochloride
CID 141061173
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(2-hydroxyethyl)-2-methyl-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-(2-hydroxyethyl)-2-methyl-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid (CID 66775251) is (3R,4R)-1-(2-hydroxyethyl)-2-methyl-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-(2-hydroxyethyl)-2-methyl-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-(2-hydroxyethyl)-2-methyl-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid is CC1[C@H](C(=O)O)[C@H](NC(=O)OCc2ccccc2)CCN1CCO.
What is the InChIKey of (3R,4R)-1-(2-hydroxyethyl)-2-methyl-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid?
The InChIKey is HMPPBFZPBVPEQF-UCWKZMIHSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-12-15(16(21)22)14(7-8-19(12)9-10-20)18-17(23)24-11-13-5-3-2-4-6-13/h2-6,12,14-15,20H,7-11H2,1H3,(H,18,23)(H,21,22)/t12?,14-,15+/m1/s1.
What are the key properties of (3R,4R)-1-(2-hydroxyethyl)-2-methyl-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid?
(3R,4R)-1-(2-hydroxyethyl)-2-methyl-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of 1.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(2-hydroxyethyl)-2-methyl-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid is sourced from PubChem (CID 66775251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).