(2S,3S,5R)-5-hydroxy-1-[(3-methylphenyl)methyl]-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid

C22H25NO5 — CID 67304064

IUPAC(2S,3S,5R)-5-hydroxy-1-[(3-methylphenyl)methyl]-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid
SMILESCc1cccc(CN2C[C@H](O)C[C@H](C(=O)O)[C@H]2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C22H25NO5/c1-15-6-5-9-17(10-15)12-23-13-18(24)11-19(21(25)26)20(23)22(27)28-14-16-7-3-2-4-8-16/h2-10,18-20,24H,11-14H2,1H3,(H,25,26)/t18-,19+,20+/m1/s1
InChIKeySTEYRIMJDAMEAW-AABGKKOBSA-N
MW383.44 g/mol
LogP2.37
Rot. Bonds6

About (2S,3S,5R)-5-hydroxy-1-[(3-methylphenyl)methyl]-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid

(2S,3S,5R)-5-hydroxy-1-[(3-methylphenyl)methyl]-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid (PubChem CID 67304064) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (2S,3S,5R)-5-hydroxy-1-[(3-methylphenyl)methyl]-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5R)-5-hydroxy-1-[(3-methylphenyl)methyl]-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid
PubChem CID67304064
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name(2S,3S,5R)-5-hydroxy-1-[(3-methylphenyl)methyl]-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid
SMILESCc1cccc(CN2C[C@H](O)C[C@H](C(=O)O)[C@H]2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C22H25NO5/c1-15-6-5-9-17(10-15)12-23-13-18(24)11-19(21(25)26)20(23)22(27)28-14-16-7-3-2-4-8-16/h2-10,18-20,24H,11-14H2,1H3,(H,25,26)/t18-,19+,20+/m1/s1
InChIKeySTEYRIMJDAMEAW-AABGKKOBSA-N
XLogP2.37
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-5-hydroxy-1-[(3-methylphenyl)methyl]-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S,5R)-5-hydroxy-1-[(3-methylphenyl)methyl]-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid (CID 67304064) is (2S,3S,5R)-5-hydroxy-1-[(3-methylphenyl)methyl]-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S,5R)-5-hydroxy-1-[(3-methylphenyl)methyl]-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S,5R)-5-hydroxy-1-[(3-methylphenyl)methyl]-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid is Cc1cccc(CN2C[C@H](O)C[C@H](C(=O)O)[C@H]2C(=O)OCc2ccccc2)c1.
What is the InChIKey of (2S,3S,5R)-5-hydroxy-1-[(3-methylphenyl)methyl]-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
The InChIKey is STEYRIMJDAMEAW-AABGKKOBSA-N. The full InChI is InChI=1S/C22H25NO5/c1-15-6-5-9-17(10-15)12-23-13-18(24)11-19(21(25)26)20(23)22(27)28-14-16-7-3-2-4-8-16/h2-10,18-20,24H,11-14H2,1H3,(H,25,26)/t18-,19+,20+/m1/s1.
What are the key properties of (2S,3S,5R)-5-hydroxy-1-[(3-methylphenyl)methyl]-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid?
(2S,3S,5R)-5-hydroxy-1-[(3-methylphenyl)methyl]-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid has a molecular weight of 383.44 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-5-hydroxy-1-[(3-methylphenyl)methyl]-2-phenylmethoxycarbonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 67304064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).