(3S,4S)-3,4-dihydroxy-4-phenylpiperidine-1-carboxylic acid

C12H15NO4 — CID 67332578

IUPAC(3S,4S)-3,4-dihydroxy-4-phenylpiperidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@](O)(c2ccccc2)[C@@H](O)C1
InChIInChI=1S/C12H15NO4/c14-10-8-13(11(15)16)7-6-12(10,17)9-4-2-1-3-5-9/h1-5,10,14,17H,6-8H2,(H,15,16)/t10-,12-/m0/s1
InChIKeyACSBPNMLEBAHIC-JQWIXIFHSA-N
MW237.25 g/mol
LogP0.62
Rot. Bonds1

About (3S,4S)-3,4-dihydroxy-4-phenylpiperidine-1-carboxylic acid

(3S,4S)-3,4-dihydroxy-4-phenylpiperidine-1-carboxylic acid (PubChem CID 67332578) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (3S,4S)-3,4-dihydroxy-4-phenylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3,4-dihydroxy-4-phenylpiperidine-1-carboxylic acid
PubChem CID67332578
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(3S,4S)-3,4-dihydroxy-4-phenylpiperidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@](O)(c2ccccc2)[C@@H](O)C1
InChIInChI=1S/C12H15NO4/c14-10-8-13(11(15)16)7-6-12(10,17)9-4-2-1-3-5-9/h1-5,10,14,17H,6-8H2,(H,15,16)/t10-,12-/m0/s1
InChIKeyACSBPNMLEBAHIC-JQWIXIFHSA-N
XLogP0.62
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3,4-dihydroxy-4-phenylpiperidine-1-carboxylate
CID 20870871
[(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 162638332
3-[2-[(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 163310062
2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]ethanone
CID 162630901
ethyl 3,4-dihydroxy-4-(3-phenylphenyl)piperidine-1-carboxylate
CID 77310302
(3S,4S)-1-[(4,4-difluorocyclohexyl)methyl]-4-phenylpiperidine-3,4-diol
CID 162632619
1-[(3R,4S)-4-hydroxy-3-morpholin-4-yl-4-phenylpiperidin-1-yl]ethanone
CID 169412914
[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-(furan-2-yl)methanone
CID 87053319
(3S,4R)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid
CID 175115772
(3S,4R)-1-(dimethylamino)-3-methyl-4-phenylpiperidin-4-ol
CID 125493739
3-ethyl-1-methyl-4-phenylpiperidin-4-ol
CID 2838203
(3-hydroxy-4,4-dimethylpiperidin-1-yl)-phenylmethanone
CID 115269824

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4-dihydroxy-4-phenylpiperidine-1-carboxylic acid?
The IUPAC name of (3S,4S)-3,4-dihydroxy-4-phenylpiperidine-1-carboxylic acid (CID 67332578) is (3S,4S)-3,4-dihydroxy-4-phenylpiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4S)-3,4-dihydroxy-4-phenylpiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4S)-3,4-dihydroxy-4-phenylpiperidine-1-carboxylic acid is O=C(O)N1CC[C@](O)(c2ccccc2)[C@@H](O)C1.
What is the InChIKey of (3S,4S)-3,4-dihydroxy-4-phenylpiperidine-1-carboxylic acid?
The InChIKey is ACSBPNMLEBAHIC-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H15NO4/c14-10-8-13(11(15)16)7-6-12(10,17)9-4-2-1-3-5-9/h1-5,10,14,17H,6-8H2,(H,15,16)/t10-,12-/m0/s1.
What are the key properties of (3S,4S)-3,4-dihydroxy-4-phenylpiperidine-1-carboxylic acid?
(3S,4S)-3,4-dihydroxy-4-phenylpiperidine-1-carboxylic acid has a molecular weight of 237.25 g/mol, XLogP of 0.62, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-dihydroxy-4-phenylpiperidine-1-carboxylic acid is sourced from PubChem (CID 67332578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).