trans-(1S,3R)-1,2,2-trimethyl-3-(1-phenylethylcarbamoyl)cyclopentane-1-carboxylic acid

C18H25NO3 — CID 91901549

IUPACtrans-(1S,3R)-1,2,2-trimethyl-3-(1-phenylethylcarbamoyl)cyclopentane-1-carboxylic acid
SMILESCC(NC(=O)[C@@H]1CC[C@](C)(C(=O)O)C1(C)C)c1ccccc1
InChIInChI=1S/C18H25NO3/c1-12(13-8-6-5-7-9-13)19-15(20)14-10-11-18(4,16(21)22)17(14,2)3/h5-9,12,14H,10-11H2,1-4H3,(H,19,20)(H,21,22)/t12?,14-,18+/m0/s1
InChIKeyDJKAHODAMHQADM-AHLLLDNBSA-N
MW303.40 g/mol
LogP3.39
Rot. Bonds4

About trans-(1S,3R)-1,2,2-trimethyl-3-(1-phenylethylcarbamoyl)cyclopentane-1-carboxylic acid

trans-(1S,3R)-1,2,2-trimethyl-3-(1-phenylethylcarbamoyl)cyclopentane-1-carboxylic acid (PubChem CID 91901549) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is trans-(1S,3R)-1,2,2-trimethyl-3-(1-phenylethylcarbamoyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-1,2,2-trimethyl-3-(1-phenylethylcarbamoyl)cyclopentane-1-carboxylic acid
PubChem CID91901549
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nametrans-(1S,3R)-1,2,2-trimethyl-3-(1-phenylethylcarbamoyl)cyclopentane-1-carboxylic acid
SMILESCC(NC(=O)[C@@H]1CC[C@](C)(C(=O)O)C1(C)C)c1ccccc1
InChIInChI=1S/C18H25NO3/c1-12(13-8-6-5-7-9-13)19-15(20)14-10-11-18(4,16(21)22)17(14,2)3/h5-9,12,14H,10-11H2,1-4H3,(H,19,20)(H,21,22)/t12?,14-,18+/m0/s1
InChIKeyDJKAHODAMHQADM-AHLLLDNBSA-N
XLogP3.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 721280
(1R)-2,2-difluoro-N-[(1R)-1-phenylethyl]cyclopropane-1-carboxamide
CID 139058749
(1S)-2,2-dichloro-N-[(1R)-1-phenylethyl]cyclopropane-1-carboxamide
CID 139058748
(2R)-N-[(1R)-1-phenylethyl]spiro[2.3]hexane-2-carboxamide
CID 899685
1-N,4-N-bis[(1S)-1-phenylethyl]cyclohexane-1,4-dicarboxamide
CID 40636599
2-[(3-carboxy-2,2,3-trimethylcyclopentanecarbonyl)amino]benzoic acid
CID 5070067
trans-(1R,3S)-3-[(2,6-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 3051753
trans-(1S,3R)-3-[[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 124762908
trans-(1R,3S)-3-[[(2-chlorobenzoyl)amino]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 7037597
cis-(1S,3S)-3-[(1R,2S)-1,2-dibromo-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 124767936
cis-(1S,3S)-3-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 124767739
4-[[(1S,3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid
CID 679658

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-1,2,2-trimethyl-3-(1-phenylethylcarbamoyl)cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-1,2,2-trimethyl-3-(1-phenylethylcarbamoyl)cyclopentane-1-carboxylic acid (CID 91901549) is trans-(1S,3R)-1,2,2-trimethyl-3-(1-phenylethylcarbamoyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-1,2,2-trimethyl-3-(1-phenylethylcarbamoyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-1,2,2-trimethyl-3-(1-phenylethylcarbamoyl)cyclopentane-1-carboxylic acid is CC(NC(=O)[C@@H]1CC[C@](C)(C(=O)O)C1(C)C)c1ccccc1.
What is the InChIKey of trans-(1S,3R)-1,2,2-trimethyl-3-(1-phenylethylcarbamoyl)cyclopentane-1-carboxylic acid?
The InChIKey is DJKAHODAMHQADM-AHLLLDNBSA-N. The full InChI is InChI=1S/C18H25NO3/c1-12(13-8-6-5-7-9-13)19-15(20)14-10-11-18(4,16(21)22)17(14,2)3/h5-9,12,14H,10-11H2,1-4H3,(H,19,20)(H,21,22)/t12?,14-,18+/m0/s1.
What are the key properties of trans-(1S,3R)-1,2,2-trimethyl-3-(1-phenylethylcarbamoyl)cyclopentane-1-carboxylic acid?
trans-(1S,3R)-1,2,2-trimethyl-3-(1-phenylethylcarbamoyl)cyclopentane-1-carboxylic acid has a molecular weight of 303.40 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-1,2,2-trimethyl-3-(1-phenylethylcarbamoyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 91901549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).