2-[(2R,5S)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(3-chlorophenyl)ethyl]acetamide

C21H30ClN3O2 — CID 170511118

IUPAC2-[(2R,5S)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(3-chlorophenyl)ethyl]acetamide
SMILESCC(=O)NC[C@@H]1CC[C@H](CC(=O)NCCc2cccc(Cl)c2)N1CC1CC1
InChIInChI=1S/C21H30ClN3O2/c1-15(26)24-13-20-8-7-19(25(20)14-17-5-6-17)12-21(27)23-10-9-16-3-2-4-18(22)11-16/h2-4,11,17,19-20H,5-10,12-14H2,1H3,(H,23,27)(H,24,26)/t19-,20+/m1/s1
InChIKeyJJGTUXWJEHLFGW-UXHICEINSA-N
MW391.94 g/mol
LogP2.77
Rot. Bonds9

About 2-[(2R,5S)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(3-chlorophenyl)ethyl]acetamide

2-[(2R,5S)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(3-chlorophenyl)ethyl]acetamide (PubChem CID 170511118) has the molecular formula C21H30ClN3O2 and a molecular weight of 391.94 g/mol. Its IUPAC name is 2-[(2R,5S)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(3-chlorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(2R,5S)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(3-chlorophenyl)ethyl]acetamide
PubChem CID170511118
Molecular FormulaC21H30ClN3O2
Molecular Weight391.94 g/mol
Exact Mass391.20
IUPAC Name2-[(2R,5S)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(3-chlorophenyl)ethyl]acetamide
SMILESCC(=O)NC[C@@H]1CC[C@H](CC(=O)NCCc2cccc(Cl)c2)N1CC1CC1
InChIInChI=1S/C21H30ClN3O2/c1-15(26)24-13-20-8-7-19(25(20)14-17-5-6-17)12-21(27)23-10-9-16-3-2-4-18(22)11-16/h2-4,11,17,19-20H,5-10,12-14H2,1H3,(H,23,27)(H,24,26)/t19-,20+/m1/s1
InChIKeyJJGTUXWJEHLFGW-UXHICEINSA-N
XLogP2.77
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(2-phenoxyethyl)acetamide
CID 166618468
2-[(2R,5S)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 170508420
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]cyclobutanecarboxamide
CID 171909572
N,N'-bis[2-(3-chlorophenyl)ethyl]butanediamide
CID 2166305
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-oxo-2-[2-(1H-pyrazol-4-yl)ethylamino]ethyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide
CID 171911339
N-[2-(3-chlorophenyl)ethyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 108994281
N-[2-(3-chlorophenyl)ethyl]-2-[2-(4-chlorophenyl)ethylamino]acetamide
CID 109002830
2-(benzylamino)-N-[2-(3-chlorophenyl)ethyl]acetamide
CID 108996409
N'-(3-acetamidophenyl)-N-[2-(3-chlorophenyl)ethyl]propanediamide
CID 108952578
N-[2-(3-chlorophenyl)ethyl]-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 62734415
(1R,2S,3R,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 11902643
2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)acetamide
CID 166620051

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(3-chlorophenyl)ethyl]acetamide?
The IUPAC name of 2-[(2R,5S)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(3-chlorophenyl)ethyl]acetamide (CID 170511118) is 2-[(2R,5S)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(3-chlorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(2R,5S)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(3-chlorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[(2R,5S)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(3-chlorophenyl)ethyl]acetamide is CC(=O)NC[C@@H]1CC[C@H](CC(=O)NCCc2cccc(Cl)c2)N1CC1CC1.
What is the InChIKey of 2-[(2R,5S)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(3-chlorophenyl)ethyl]acetamide?
The InChIKey is JJGTUXWJEHLFGW-UXHICEINSA-N. The full InChI is InChI=1S/C21H30ClN3O2/c1-15(26)24-13-20-8-7-19(25(20)14-17-5-6-17)12-21(27)23-10-9-16-3-2-4-18(22)11-16/h2-4,11,17,19-20H,5-10,12-14H2,1H3,(H,23,27)(H,24,26)/t19-,20+/m1/s1.
What are the key properties of 2-[(2R,5S)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(3-chlorophenyl)ethyl]acetamide?
2-[(2R,5S)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(3-chlorophenyl)ethyl]acetamide has a molecular weight of 391.94 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(3-chlorophenyl)ethyl]acetamide is sourced from PubChem (CID 170511118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).