cis-(1R,3S)-3-[2-hydroxyethyl-[(2-methylphenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid

C17H23NO4 — CID 121494451

IUPACcis-(1R,3S)-3-[2-hydroxyethyl-[(2-methylphenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid
SMILESCc1ccccc1CN(CCO)C(=O)[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C17H23NO4/c1-12-4-2-3-5-15(12)11-18(8-9-19)16(20)13-6-7-14(10-13)17(21)22/h2-5,13-14,19H,6-11H2,1H3,(H,21,22)/t13-,14+/m0/s1
InChIKeyYWLAXLZKKQADGI-UONOGXRCSA-N
MW305.37 g/mol
LogP1.82
Rot. Bonds6

About cis-(1R,3S)-3-[2-hydroxyethyl-[(2-methylphenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[2-hydroxyethyl-[(2-methylphenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 121494451) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is cis-(1R,3S)-3-[2-hydroxyethyl-[(2-methylphenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[2-hydroxyethyl-[(2-methylphenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid
PubChem CID121494451
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namecis-(1R,3S)-3-[2-hydroxyethyl-[(2-methylphenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid
SMILESCc1ccccc1CN(CCO)C(=O)[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C17H23NO4/c1-12-4-2-3-5-15(12)11-18(8-9-19)16(20)13-6-7-14(10-13)17(21)22/h2-5,13-14,19H,6-11H2,1H3,(H,21,22)/t13-,14+/m0/s1
InChIKeyYWLAXLZKKQADGI-UONOGXRCSA-N
XLogP1.82
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[2-hydroxyethyl-[(2-methylphenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[2-hydroxyethyl-[(2-methylphenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid (CID 121494451) is cis-(1R,3S)-3-[2-hydroxyethyl-[(2-methylphenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[2-hydroxyethyl-[(2-methylphenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[2-hydroxyethyl-[(2-methylphenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid is Cc1ccccc1CN(CCO)C(=O)[C@H]1CC[C@@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,3S)-3-[2-hydroxyethyl-[(2-methylphenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is YWLAXLZKKQADGI-UONOGXRCSA-N. The full InChI is InChI=1S/C17H23NO4/c1-12-4-2-3-5-15(12)11-18(8-9-19)16(20)13-6-7-14(10-13)17(21)22/h2-5,13-14,19H,6-11H2,1H3,(H,21,22)/t13-,14+/m0/s1.
What are the key properties of cis-(1R,3S)-3-[2-hydroxyethyl-[(2-methylphenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[2-hydroxyethyl-[(2-methylphenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[2-hydroxyethyl-[(2-methylphenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 121494451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).