(2R,4S)-N-[3-(4-chlorophenoxy)propyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

C15H21ClN2O3 — CID 125138836

IUPAC(2R,4S)-N-[3-(4-chlorophenoxy)propyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
SMILESCN(CCCOc1ccc(Cl)cc1)C(=O)[C@H]1C[C@H](O)CN1
InChIInChI=1S/C15H21ClN2O3/c1-18(15(20)14-9-12(19)10-17-14)7-2-8-21-13-5-3-11(16)4-6-13/h3-6,12,14,17,19H,2,7-10H2,1H3/t12-,14+/m0/s1
InChIKeyHRSVQQHIOCFVGS-GXTWGEPZSA-N
MW312.80 g/mol
LogP1.29
Rot. Bonds6

About (2R,4S)-N-[3-(4-chlorophenoxy)propyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

(2R,4S)-N-[3-(4-chlorophenoxy)propyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (PubChem CID 125138836) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is (2R,4S)-N-[3-(4-chlorophenoxy)propyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-[3-(4-chlorophenoxy)propyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
PubChem CID125138836
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name(2R,4S)-N-[3-(4-chlorophenoxy)propyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
SMILESCN(CCCOc1ccc(Cl)cc1)C(=O)[C@H]1C[C@H](O)CN1
InChIInChI=1S/C15H21ClN2O3/c1-18(15(20)14-9-12(19)10-17-14)7-2-8-21-13-5-3-11(16)4-6-13/h3-6,12,14,17,19H,2,7-10H2,1H3/t12-,14+/m0/s1
InChIKeyHRSVQQHIOCFVGS-GXTWGEPZSA-N
XLogP1.29
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chlorophenoxy)ethyl]-4-methoxy-N-methylpyrrolidine-2-carboxamide
CID 61214201
N-[2-(4-chlorophenoxy)ethyl]-N,4-dimethylpiperidine-2-carboxamide
CID 114423293
4-hydroxy-N-methyl-N-[2-(3-methylphenoxy)ethyl]pyrrolidine-2-carboxamide
CID 60946282
4-hydroxy-N-methyl-N-[2-(3-methylphenoxy)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119695673
(2R,4R)-N-[(5-chloro-2-methoxyphenyl)methyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 125138507
(2R,4S)-N-[(5-chloro-2-methoxyphenyl)methyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 125138973
2-[2-(4-chlorophenoxy)ethyl-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974426
2-[2-(4-chlorophenoxy)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60952702
N-[3-(4-chlorophenoxy)propyl]-N-methyl-2-(methylamino)acetamide;hydrochloride
CID 119739919
4-hydroxy-N-methyl-N-(2-pyridin-4-ylethyl)pyrrolidine-2-carboxamide
CID 54943679
N-[(2-chlorophenyl)methyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 54869026
1-amino-N-[3-(4-chlorophenoxy)propyl]-N-methylcyclopropane-1-carboxamide;hydrochloride
CID 119739903

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[3-(4-chlorophenoxy)propyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-N-[3-(4-chlorophenoxy)propyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (CID 125138836) is (2R,4S)-N-[3-(4-chlorophenoxy)propyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-N-[3-(4-chlorophenoxy)propyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-N-[3-(4-chlorophenoxy)propyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is CN(CCCOc1ccc(Cl)cc1)C(=O)[C@H]1C[C@H](O)CN1.
What is the InChIKey of (2R,4S)-N-[3-(4-chlorophenoxy)propyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The InChIKey is HRSVQQHIOCFVGS-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-18(15(20)14-9-12(19)10-17-14)7-2-8-21-13-5-3-11(16)4-6-13/h3-6,12,14,17,19H,2,7-10H2,1H3/t12-,14+/m0/s1.
What are the key properties of (2R,4S)-N-[3-(4-chlorophenoxy)propyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
(2R,4S)-N-[3-(4-chlorophenoxy)propyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide has a molecular weight of 312.80 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-[3-(4-chlorophenoxy)propyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 125138836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).