1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

C17H21ClN2O4 — CID 122091053

IUPAC1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Nc2cc(Cl)ccc2OCC2CCC2)C1
InChIInChI=1S/C17H21ClN2O4/c18-13-4-5-15(24-10-11-2-1-3-11)14(8-13)19-17(23)20-7-6-12(9-20)16(21)22/h4-5,8,11-12H,1-3,6-7,9-10H2,(H,19,23)(H,21,22)
InChIKeyOININWKURBMNIT-UHFFFAOYSA-N
MW352.82 g/mol
LogP3.46
Rot. Bonds5

About 1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122091053) has the molecular formula C17H21ClN2O4 and a molecular weight of 352.82 g/mol. Its IUPAC name is 1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122091053
Molecular FormulaC17H21ClN2O4
Molecular Weight352.82 g/mol
Exact Mass352.12
IUPAC Name1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Nc2cc(Cl)ccc2OCC2CCC2)C1
InChIInChI=1S/C17H21ClN2O4/c18-13-4-5-15(24-10-11-2-1-3-11)14(8-13)19-17(23)20-7-6-12(9-20)16(21)22/h4-5,8,11-12H,1-3,6-7,9-10H2,(H,19,23)(H,21,22)
InChIKeyOININWKURBMNIT-UHFFFAOYSA-N
XLogP3.46
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(5-chloro-2-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121106
1-[[2-(cyclopropylmethoxy)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122085447
1-[[5-chloro-2-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122093315
1-[(5-chloro-2-propoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102124
N-(5-chloro-2-methoxyphenyl)-4-(methoxymethyl)piperidine-1-carboxamide
CID 121091740
(3R)-1-[(2,4-dichlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120293
1-[(5-chloro-2-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122077985
1-[(4-chloro-2-ethoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122007640
N-(5-chloro-2-methoxyphenyl)-3-(phenylmethoxymethyl)piperidine-1-carboxamide
CID 90505566
1-[[4-(cyclohexylmethoxy)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122078438
1-[(5-cyano-2-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122078336
N-[5-chloro-2-(cyclobutylmethoxy)phenyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 99829500

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122091053) is 1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)Nc2cc(Cl)ccc2OCC2CCC2)C1.
What is the InChIKey of 1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is OININWKURBMNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O4/c18-13-4-5-15(24-10-11-2-1-3-11)14(8-13)19-17(23)20-7-6-12(9-20)16(21)22/h4-5,8,11-12H,1-3,6-7,9-10H2,(H,19,23)(H,21,22).
What are the key properties of 1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 352.82 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122091053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).