trans-(1S,3S)-3-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid

C16H21NO3 — CID 124552917

IUPACtrans-(1S,3S)-3-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(CNC(=O)[C@H]2CCC[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C16H21NO3/c1-11-5-7-12(8-6-11)10-17-15(18)13-3-2-4-14(9-13)16(19)20/h5-8,13-14H,2-4,9-10H2,1H3,(H,17,18)(H,19,20)/t13-,14-/m0/s1
InChIKeyMMVIPMLXKMRDEZ-KBPBESRZSA-N
MW275.35 g/mol
LogP2.50
Rot. Bonds4

About trans-(1S,3S)-3-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 124552917) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is trans-(1S,3S)-3-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID124552917
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nametrans-(1S,3S)-3-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(CNC(=O)[C@H]2CCC[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C16H21NO3/c1-11-5-7-12(8-6-11)10-17-15(18)13-3-2-4-14(9-13)16(19)20/h5-8,13-14H,2-4,9-10H2,1H3,(H,17,18)(H,19,20)/t13-,14-/m0/s1
InChIKeyMMVIPMLXKMRDEZ-KBPBESRZSA-N
XLogP2.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63784141
3-[(4-propan-2-ylphenyl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103550612
3-[(4-bromophenyl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103549862
3-amino-N-[(4-methylphenyl)methyl]cyclopentane-1-carboxamide
CID 66033053
(1R,6S)-6-[(4-methylphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7728149
N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 18073073
cis-(1S,3R)-3-[(3-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124552932
cumene;N-[(4-methylphenyl)methyl]cyclopropanecarboxamide
CID 171096980
N-benzylcyclobutanecarboxamide
CID 730128
4-N-(4-methylphenyl)-1-N-[(4-methylphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109148158
N-[[4-(hydroxymethyl)phenyl]methyl]cyclobutanecarboxamide
CID 107231476
2-[(4-methylphenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 64817088

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 124552917) is trans-(1S,3S)-3-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid is Cc1ccc(CNC(=O)[C@H]2CCC[C@H](C(=O)O)C2)cc1.
What is the InChIKey of trans-(1S,3S)-3-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is MMVIPMLXKMRDEZ-KBPBESRZSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11-5-7-12(8-6-11)10-17-15(18)13-3-2-4-14(9-13)16(19)20/h5-8,13-14H,2-4,9-10H2,1H3,(H,17,18)(H,19,20)/t13-,14-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 124552917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).