trans-(1R,2R)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid

C16H21NO3 — CID 95363924

IUPACtrans-(1R,2R)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1ccc(C)c(CC(=O)N[C@@H]2CCC[C@H]2C(=O)O)c1
InChIInChI=1S/C16H21NO3/c1-10-6-7-11(2)12(8-10)9-15(18)17-14-5-3-4-13(14)16(19)20/h6-8,13-14H,3-5,9H2,1-2H3,(H,17,18)(H,19,20)/t13-,14-/m1/s1
InChIKeyCWBCAXPMKZLXFR-ZIAGYGMSSA-N
MW275.35 g/mol
LogP2.22
Rot. Bonds4

About trans-(1R,2R)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid

trans-(1R,2R)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 95363924) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid
PubChem CID95363924
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nametrans-(1R,2R)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1ccc(C)c(CC(=O)N[C@@H]2CCC[C@H]2C(=O)O)c1
InChIInChI=1S/C16H21NO3/c1-10-6-7-11(2)12(8-10)9-15(18)17-14-5-3-4-13(14)16(19)20/h6-8,13-14H,3-5,9H2,1-2H3,(H,17,18)(H,19,20)/t13-,14-/m1/s1
InChIKeyCWBCAXPMKZLXFR-ZIAGYGMSSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid (CID 95363924) is trans-(1R,2R)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid is Cc1ccc(C)c(CC(=O)N[C@@H]2CCC[C@H]2C(=O)O)c1.
What is the InChIKey of trans-(1R,2R)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is CWBCAXPMKZLXFR-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10-6-7-11(2)12(8-10)9-15(18)17-14-5-3-4-13(14)16(19)20/h6-8,13-14H,3-5,9H2,1-2H3,(H,17,18)(H,19,20)/t13-,14-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid?
trans-(1R,2R)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 95363924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).