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

C21H31N3O3 — CID 166618468

IUPAC2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(2-phenoxyethyl)acetamide
SMILESCC(=O)NC[C@H]1CC[C@@H](CC(=O)NCCOc2ccccc2)N1CC1CC1
InChIInChI=1S/C21H31N3O3/c1-16(25)23-14-19-10-9-18(24(19)15-17-7-8-17)13-21(26)22-11-12-27-20-5-3-2-4-6-20/h2-6,17-19H,7-15H2,1H3,(H,22,26)(H,23,25)/t18-,19+/m0/s1
InChIKeyPZCWPCUOEDWXDB-RBUKOAKNSA-N
MW373.50 g/mol
LogP1.95
Rot. Bonds10

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

2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(2-phenoxyethyl)acetamide (PubChem CID 166618468) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(2-phenoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(2-phenoxyethyl)acetamide
PubChem CID166618468
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(2-phenoxyethyl)acetamide
SMILESCC(=O)NC[C@H]1CC[C@@H](CC(=O)NCCOc2ccccc2)N1CC1CC1
InChIInChI=1S/C21H31N3O3/c1-16(25)23-14-19-10-9-18(24(19)15-17-7-8-17)13-21(26)22-11-12-27-20-5-3-2-4-6-20/h2-6,17-19H,7-15H2,1H3,(H,22,26)(H,23,25)/t18-,19+/m0/s1
InChIKeyPZCWPCUOEDWXDB-RBUKOAKNSA-N
XLogP1.95
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.95
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

2-(cyclopropylmethylamino)-N-(3-phenoxypropyl)acetamide
CID 62380963
2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(2-fluorophenoxy)ethyl]acetamide
CID 166615503
2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(1H-indol-4-ylmethyl)acetamide
CID 166617682
2-[(2R,5S)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)acetamide
CID 171388793
2-amino-N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide
CID 171388558
2-(azetidin-3-yl)-N-(2-phenoxyethyl)acetamide
CID 64609991
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-6-oxo-1H-pyrazine-2-carboxamide
CID 171385462
2-(ethylamino)-N-(2-phenoxyethyl)acetamide
CID 60672813
N-(2-acetamidoethyl)-3-phenoxypropanamide
CID 46684252
N-ethyl-2-(2-phenoxyethylamino)acetamide
CID 60674230
2-(oxolan-2-ylmethylamino)-N-(2-phenoxyethyl)acetamide
CID 119684520
2-[3-(methylaminomethyl)pyrrolidin-1-yl]-N-(2-phenoxyethyl)acetamide;hydrochloride
CID 119922080

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(2-phenoxyethyl)acetamide?
The IUPAC name of 2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(2-phenoxyethyl)acetamide (CID 166618468) is 2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(2-phenoxyethyl)acetamide.
What is the SMILES notation for 2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(2-phenoxyethyl)acetamide?
The canonical SMILES for 2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(2-phenoxyethyl)acetamide is CC(=O)NC[C@H]1CC[C@@H](CC(=O)NCCOc2ccccc2)N1CC1CC1.
What is the InChIKey of 2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(2-phenoxyethyl)acetamide?
The InChIKey is PZCWPCUOEDWXDB-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-16(25)23-14-19-10-9-18(24(19)15-17-7-8-17)13-21(26)22-11-12-27-20-5-3-2-4-6-20/h2-6,17-19H,7-15H2,1H3,(H,22,26)(H,23,25)/t18-,19+/m0/s1.
What are the key properties of 2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(2-phenoxyethyl)acetamide?
2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(2-phenoxyethyl)acetamide has a molecular weight of 373.50 g/mol, XLogP of 1.95, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(2-phenoxyethyl)acetamide is sourced from PubChem (CID 166618468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).