(3R,4S)-4-(3-methoxy-5-phenylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C24H29NO5 — CID 58005841

IUPAC(3R,4S)-4-(3-methoxy-5-phenylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCOc1cc(-c2ccccc2)cc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)O)c1
InChIInChI=1S/C24H29NO5/c1-24(2,3)30-23(28)25-11-10-20(21(15-25)22(26)27)18-12-17(13-19(14-18)29-4)16-8-6-5-7-9-16/h5-9,12-14,20-21H,10-11,15H2,1-4H3,(H,26,27)/t20-,21+/m1/s1
InChIKeyYKZNKQYCPDMHRD-RTWAWAEBSA-N
MW411.50 g/mol
LogP4.79
Rot. Bonds4

About (3R,4S)-4-(3-methoxy-5-phenylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

(3R,4S)-4-(3-methoxy-5-phenylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 58005841) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is (3R,4S)-4-(3-methoxy-5-phenylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(3-methoxy-5-phenylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID58005841
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name(3R,4S)-4-(3-methoxy-5-phenylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCOc1cc(-c2ccccc2)cc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)O)c1
InChIInChI=1S/C24H29NO5/c1-24(2,3)30-23(28)25-11-10-20(21(15-25)22(26)27)18-12-17(13-19(14-18)29-4)16-8-6-5-7-9-16/h5-9,12-14,20-21H,10-11,15H2,1-4H3,(H,26,27)/t20-,21+/m1/s1
InChIKeyYKZNKQYCPDMHRD-RTWAWAEBSA-N
XLogP4.79
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,4S)-4-(3-methoxy-5-phenylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

(4S)-1-methoxycarbonyl-4-[3-(methoxymethoxy)-5-phenylphenyl]piperidine-3-carboxylic acid
CID 89075664
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 58248370
(4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 71164310
tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-(3-methoxy-5-phenylphenyl)piperidine-1-carboxylate
CID 58005926
(3R,4S)-4-[6-[(3,5-dimethoxyphenyl)methoxy]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 58006070
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(4-phenylphenyl)piperidine-1,3-dicarboxylate
CID 68542237
(3S,4R)-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762175
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl (3R,4R)-4-(5-methoxy-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate
CID 20775565
4-[(3-methoxyphenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;hydrochloride
CID 76853997
tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate
CID 155788326
tert-butyl (3S,4S)-4-amino-3-(3-methoxyphenyl)piperidine-1-carboxylate
CID 99943446

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(3-methoxy-5-phenylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(3-methoxy-5-phenylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 58005841) is (3R,4S)-4-(3-methoxy-5-phenylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(3-methoxy-5-phenylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(3-methoxy-5-phenylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is COc1cc(-c2ccccc2)cc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)O)c1.
What is the InChIKey of (3R,4S)-4-(3-methoxy-5-phenylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is YKZNKQYCPDMHRD-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H29NO5/c1-24(2,3)30-23(28)25-11-10-20(21(15-25)22(26)27)18-12-17(13-19(14-18)29-4)16-8-6-5-7-9-16/h5-9,12-14,20-21H,10-11,15H2,1-4H3,(H,26,27)/t20-,21+/m1/s1.
What are the key properties of (3R,4S)-4-(3-methoxy-5-phenylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
(3R,4S)-4-(3-methoxy-5-phenylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 411.50 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(3-methoxy-5-phenylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 58005841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).