2-[(2R,6S)-6-[(1R)-1-hydroxypropyl]-1-phenylmethoxycarbonylpiperidin-2-yl]acetic acid

C18H25NO5 — CID 10640527

IUPAC2-[(2R,6S)-6-[(1R)-1-hydroxypropyl]-1-phenylmethoxycarbonylpiperidin-2-yl]acetic acid
SMILESCC[C@@H](O)[C@@H]1CCC[C@H](CC(=O)O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO5/c1-2-16(20)15-10-6-9-14(11-17(21)22)19(15)18(23)24-12-13-7-4-3-5-8-13/h3-5,7-8,14-16,20H,2,6,9-12H2,1H3,(H,21,22)/t14-,15+,16-/m1/s1
InChIKeyRAEHJZUWMRJMDL-OWCLPIDISA-N
MW335.40 g/mol
LogP2.79
Rot. Bonds6

About 2-[(2R,6S)-6-[(1R)-1-hydroxypropyl]-1-phenylmethoxycarbonylpiperidin-2-yl]acetic acid

2-[(2R,6S)-6-[(1R)-1-hydroxypropyl]-1-phenylmethoxycarbonylpiperidin-2-yl]acetic acid (PubChem CID 10640527) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[(2R,6S)-6-[(1R)-1-hydroxypropyl]-1-phenylmethoxycarbonylpiperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,6S)-6-[(1R)-1-hydroxypropyl]-1-phenylmethoxycarbonylpiperidin-2-yl]acetic acid
PubChem CID10640527
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name2-[(2R,6S)-6-[(1R)-1-hydroxypropyl]-1-phenylmethoxycarbonylpiperidin-2-yl]acetic acid
SMILESCC[C@@H](O)[C@@H]1CCC[C@H](CC(=O)O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO5/c1-2-16(20)15-10-6-9-14(11-17(21)22)19(15)18(23)24-12-13-7-4-3-5-8-13/h3-5,7-8,14-16,20H,2,6,9-12H2,1H3,(H,21,22)/t14-,15+,16-/m1/s1
InChIKeyRAEHJZUWMRJMDL-OWCLPIDISA-N
XLogP2.79
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,6R)-6-(carboxymethyl)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 125455789
benzyl (2R,6S)-2,6-bis(acetyloxymethyl)piperidine-1-carboxylate
CID 11002985
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl 2-(1-hydroxybutyl)pyrrolidine-1-carboxylate
CID 56976616
benzyl (2S,6S)-2-(hydroxymethyl)-6-[(2R)-2-phenylmethoxypentyl]piperidine-1-carboxylate
CID 10788528
benzyl (2S)-2-[(2S)-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 50899991
benzyl 2-(3-hydroxypentyl)pyrrolidine-1-carboxylate
CID 10493800
1-O-benzyl 2-O-methyl 6-(2,2-dimethoxyethyl)piperidine-1,2-dicarboxylate
CID 67551008
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl (2R,5R)-2-(2-oxopropyl)-5-phenylpyrrolidine-1-carboxylate
CID 102084079
benzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate
CID 12049881
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-6-[(1R)-1-hydroxypropyl]-1-phenylmethoxycarbonylpiperidin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,6S)-6-[(1R)-1-hydroxypropyl]-1-phenylmethoxycarbonylpiperidin-2-yl]acetic acid (CID 10640527) is 2-[(2R,6S)-6-[(1R)-1-hydroxypropyl]-1-phenylmethoxycarbonylpiperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,6S)-6-[(1R)-1-hydroxypropyl]-1-phenylmethoxycarbonylpiperidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,6S)-6-[(1R)-1-hydroxypropyl]-1-phenylmethoxycarbonylpiperidin-2-yl]acetic acid is CC[C@@H](O)[C@@H]1CCC[C@H](CC(=O)O)N1C(=O)OCc1ccccc1.
What is the InChIKey of 2-[(2R,6S)-6-[(1R)-1-hydroxypropyl]-1-phenylmethoxycarbonylpiperidin-2-yl]acetic acid?
The InChIKey is RAEHJZUWMRJMDL-OWCLPIDISA-N. The full InChI is InChI=1S/C18H25NO5/c1-2-16(20)15-10-6-9-14(11-17(21)22)19(15)18(23)24-12-13-7-4-3-5-8-13/h3-5,7-8,14-16,20H,2,6,9-12H2,1H3,(H,21,22)/t14-,15+,16-/m1/s1.
What are the key properties of 2-[(2R,6S)-6-[(1R)-1-hydroxypropyl]-1-phenylmethoxycarbonylpiperidin-2-yl]acetic acid?
2-[(2R,6S)-6-[(1R)-1-hydroxypropyl]-1-phenylmethoxycarbonylpiperidin-2-yl]acetic acid has a molecular weight of 335.40 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6S)-6-[(1R)-1-hydroxypropyl]-1-phenylmethoxycarbonylpiperidin-2-yl]acetic acid is sourced from PubChem (CID 10640527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).