1-[(5R,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid

C24H31NO3 — CID 98043389

IUPAC1-[(5R,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid
SMILESCc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N5CCC(C(=O)O)CC5)(C4)C2)C3)cc1
InChIInChI=1S/C24H31NO3/c1-16-2-4-20(5-3-16)23-11-17-10-18(12-23)14-24(13-17,15-23)22(28)25-8-6-19(7-9-25)21(26)27/h2-5,17-19H,6-15H2,1H3,(H,26,27)/t17-,18-,23?,24?/m1/s1
InChIKeyREJTXKYACPXPSZ-RDNZODCXSA-N
MW381.52 g/mol
LogP4.16
Rot. Bonds3

About 1-[(5R,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid

1-[(5R,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid (PubChem CID 98043389) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-[(5R,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5R,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid
PubChem CID98043389
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name1-[(5R,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid
SMILESCc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N5CCC(C(=O)O)CC5)(C4)C2)C3)cc1
InChIInChI=1S/C24H31NO3/c1-16-2-4-20(5-3-16)23-11-17-10-18(12-23)14-24(13-17,15-23)22(28)25-8-6-19(7-9-25)21(26)27/h2-5,17-19H,6-15H2,1H3,(H,26,27)/t17-,18-,23?,24?/m1/s1
InChIKeyREJTXKYACPXPSZ-RDNZODCXSA-N
XLogP4.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carbonitrile
CID 49062811
[4-[(5S,7S)-3-(4-methylphenyl)adamantane-1-carbonyl]piperazin-1-yl]-phenylmethanone
CID 98171398
(4-methylpiperidin-1-yl)-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510430
azepan-1-yl-[1-[(5S,7S)-3-phenyladamantane-1-carbonyl]piperidin-4-yl]methanone
CID 98537815
azepan-1-yl-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510423
2-[4-[3-(4-methylphenyl)adamantane-1-carbonyl]morpholin-2-yl]acetic acid
CID 119248000
[3-(1-aminoethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone;hydrochloride
CID 119596106
2-[3-methyl-1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidin-2-yl]acetic acid
CID 122714512
methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671
(5S,7S)-N,N-dimethyl-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98115320
1,4-diazepan-1-yl-(3-phenyl-1-adamantyl)methanone
CID 130269344

Frequently Asked Questions

What is the IUPAC name of 1-[(5R,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(5R,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid (CID 98043389) is 1-[(5R,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(5R,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(5R,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid is Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N5CCC(C(=O)O)CC5)(C4)C2)C3)cc1.
What is the InChIKey of 1-[(5R,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is REJTXKYACPXPSZ-RDNZODCXSA-N. The full InChI is InChI=1S/C24H31NO3/c1-16-2-4-20(5-3-16)23-11-17-10-18(12-23)14-24(13-17,15-23)22(28)25-8-6-19(7-9-25)21(26)27/h2-5,17-19H,6-15H2,1H3,(H,26,27)/t17-,18-,23?,24?/m1/s1.
What are the key properties of 1-[(5R,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid?
1-[(5R,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 381.52 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 98043389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).