trans-(1R,3S)-3-[(2,6-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

C18H25NO3 — CID 3051753

IUPACtrans-(1R,3S)-3-[(2,6-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCc1cccc(C)c1NC(=O)[C@H]1CC[C@@](C)(C(=O)O)C1(C)C
InChIInChI=1S/C18H25NO3/c1-11-7-6-8-12(2)14(11)19-15(20)13-9-10-18(5,16(21)22)17(13,3)4/h6-8,13H,9-10H2,1-5H3,(H,19,20)(H,21,22)/t13-,18+/m1/s1
InChIKeyOVRPTFSKRZVNOL-ACJLOTCBSA-N
MW303.40 g/mol
LogP3.77
Rot. Bonds3

About trans-(1R,3S)-3-[(2,6-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

trans-(1R,3S)-3-[(2,6-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (PubChem CID 3051753) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is trans-(1R,3S)-3-[(2,6-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-3-[(2,6-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID3051753
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nametrans-(1R,3S)-3-[(2,6-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCc1cccc(C)c1NC(=O)[C@H]1CC[C@@](C)(C(=O)O)C1(C)C
InChIInChI=1S/C18H25NO3/c1-11-7-6-8-12(2)14(11)19-15(20)13-9-10-18(5,16(21)22)17(13,3)4/h6-8,13H,9-10H2,1-5H3,(H,19,20)(H,21,22)/t13-,18+/m1/s1
InChIKeyOVRPTFSKRZVNOL-ACJLOTCBSA-N
XLogP3.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1S,3R)-3-[(2-hydroxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 764296
3-[(3-chlorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 15468644
(1S)-3-[(3-fluorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 19577220
cis-(1S,3S)-3-[[4-(2,3-dimethylphenoxy)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 983593
2-[(3-carboxy-2,2,3-trimethylcyclopentanecarbonyl)amino]benzoic acid
CID 5070067
2-[[(3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid
CID 18552509
4-[[(1S,3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid
CID 679658
trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 721280
cis-(1R,3R)-1,2,2-trimethyl-1-N,3-N-diphenylcyclopentane-1,3-dicarboxamide
CID 28765338
trans-(1R,3S)-1,2,2-trimethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclopentane-1-carboxylic acid
CID 681918
cis-(1R,3R)-1,2,2-trimethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclopentane-1-carboxylic acid
CID 681919
3-[[2-[(3-hydroxyphenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 17129632

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-[(2,6-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-3-[(2,6-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (CID 3051753) is trans-(1R,3S)-3-[(2,6-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-3-[(2,6-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-3-[(2,6-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is Cc1cccc(C)c1NC(=O)[C@H]1CC[C@@](C)(C(=O)O)C1(C)C.
What is the InChIKey of trans-(1R,3S)-3-[(2,6-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is OVRPTFSKRZVNOL-ACJLOTCBSA-N. The full InChI is InChI=1S/C18H25NO3/c1-11-7-6-8-12(2)14(11)19-15(20)13-9-10-18(5,16(21)22)17(13,3)4/h6-8,13H,9-10H2,1-5H3,(H,19,20)(H,21,22)/t13-,18+/m1/s1.
What are the key properties of trans-(1R,3S)-3-[(2,6-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
trans-(1R,3S)-3-[(2,6-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 303.40 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-[(2,6-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 3051753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).