(2S)-4-(1-benzylcyclopropyl)-4-hydroxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid

C24H27NO5 — CID 175559041

IUPAC(2S)-4-(1-benzylcyclopropyl)-4-hydroxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid
SMILESCOC(=O)c1ccc([C@@H]2CC(O)(C3(Cc4ccccc4)CC3)CCN2C(=O)O)cc1
InChIInChI=1S/C24H27NO5/c1-30-21(26)19-9-7-18(8-10-19)20-16-24(29,13-14-25(20)22(27)28)23(11-12-23)15-17-5-3-2-4-6-17/h2-10,20,29H,11-16H2,1H3,(H,27,28)/t20-,24?/m0/s1
InChIKeyJQPGYDSAPSVZDQ-QHELBMECSA-N
MW409.48 g/mol
LogP4.04
Rot. Bonds5

About (2S)-4-(1-benzylcyclopropyl)-4-hydroxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid

(2S)-4-(1-benzylcyclopropyl)-4-hydroxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid (PubChem CID 175559041) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is (2S)-4-(1-benzylcyclopropyl)-4-hydroxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(1-benzylcyclopropyl)-4-hydroxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid
PubChem CID175559041
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name(2S)-4-(1-benzylcyclopropyl)-4-hydroxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid
SMILESCOC(=O)c1ccc([C@@H]2CC(O)(C3(Cc4ccccc4)CC3)CCN2C(=O)O)cc1
InChIInChI=1S/C24H27NO5/c1-30-21(26)19-9-7-18(8-10-19)20-16-24(29,13-14-25(20)22(27)28)23(11-12-23)15-17-5-3-2-4-6-17/h2-10,20,29H,11-16H2,1H3,(H,27,28)/t20-,24?/m0/s1
InChIKeyJQPGYDSAPSVZDQ-QHELBMECSA-N
XLogP4.04
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (6S)-6-(4-methoxycarbonylphenyl)-2-(trideuteriomethylsulfanyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 178035558
trans-(1S,2R)-1-benzyl-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid
CID 146201513
(2S)-4-cyclopropylidene-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid
CID 175559061
methyl 4-(1,3-dibenzyl-1,3-diazinan-2-yl)benzoate
CID 992690
(2S)-2-(4-methoxycarbonylphenyl)-4-(2-oxoethyl)piperidine-1-carboxylic acid
CID 175559055
2-(4-methoxycarbonylphenyl)-4-pyrazol-1-ylpiperidine-1-carboxylic acid
CID 175559042
benzyl (2S,4R)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
CID 174161379
benzyl (2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 121362645
tert-butyl (6S)-2-fluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 178046957
benzyl 4-ethoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 155892626
ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755
benzyl (2S,4S)-2-(4-methoxycarbonylphenyl)-4-[2-(oxan-2-yloxy)ethoxy]piperidine-1-carboxylate
CID 164586218

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1-benzylcyclopropyl)-4-hydroxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid?
The IUPAC name of (2S)-4-(1-benzylcyclopropyl)-4-hydroxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid (CID 175559041) is (2S)-4-(1-benzylcyclopropyl)-4-hydroxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-(1-benzylcyclopropyl)-4-hydroxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid?
The canonical SMILES for (2S)-4-(1-benzylcyclopropyl)-4-hydroxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid is COC(=O)c1ccc([C@@H]2CC(O)(C3(Cc4ccccc4)CC3)CCN2C(=O)O)cc1.
What is the InChIKey of (2S)-4-(1-benzylcyclopropyl)-4-hydroxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid?
The InChIKey is JQPGYDSAPSVZDQ-QHELBMECSA-N. The full InChI is InChI=1S/C24H27NO5/c1-30-21(26)19-9-7-18(8-10-19)20-16-24(29,13-14-25(20)22(27)28)23(11-12-23)15-17-5-3-2-4-6-17/h2-10,20,29H,11-16H2,1H3,(H,27,28)/t20-,24?/m0/s1.
What are the key properties of (2S)-4-(1-benzylcyclopropyl)-4-hydroxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid?
(2S)-4-(1-benzylcyclopropyl)-4-hydroxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid has a molecular weight of 409.48 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(1-benzylcyclopropyl)-4-hydroxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 175559041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).