2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(3-phenylpropyl)acetamide

C19H29N3O2 — CID 166615612

IUPAC2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(3-phenylpropyl)acetamide
SMILESCC(=O)NC[C@H]1CC[C@@H](CC(=O)NCCCc2ccccc2)N1C
InChIInChI=1S/C19H29N3O2/c1-15(23)21-14-18-11-10-17(22(18)2)13-19(24)20-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,17-18H,6,9-14H2,1-2H3,(H,20,24)(H,21,23)/t17-,18+/m0/s1
InChIKeyRBSDYUPHDIAQNB-ZWKOTPCHSA-N
MW331.46 g/mol
LogP1.72
Rot. Bonds8

About 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(3-phenylpropyl)acetamide

2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(3-phenylpropyl)acetamide (PubChem CID 166615612) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(3-phenylpropyl)acetamide
PubChem CID166615612
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(3-phenylpropyl)acetamide
SMILESCC(=O)NC[C@H]1CC[C@@H](CC(=O)NCCCc2ccccc2)N1C
InChIInChI=1S/C19H29N3O2/c1-15(23)21-14-18-11-10-17(22(18)2)13-19(24)20-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,17-18H,6,9-14H2,1-2H3,(H,20,24)(H,21,23)/t17-,18+/m0/s1
InChIKeyRBSDYUPHDIAQNB-ZWKOTPCHSA-N
XLogP1.72
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(2-fluorophenoxy)ethyl]acetamide
CID 166615503
2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 166619287
2-cyclohexyl-N-(3-phenylpropyl)acetamide
CID 59168672
2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]acetamide
CID 166622994
2-(1-methyl-3,5-dioxopyrazolidin-4-yl)-N-(3-phenylpropyl)acetamide
CID 110703494
formic acid;N-[[(2S,5R)-1-methyl-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-phenylbutanamide
CID 171712151
N-(3-phenylpropyl)-2-piperidin-4-ylacetamide
CID 60905850
2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(tetrazol-1-yl)ethyl]acetamide;formic acid
CID 171710574
acetic acid;2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 171322697
2-(1-acetyl-2,3-dihydroindol-3-yl)-N-(3-phenylpropyl)acetamide
CID 110681951
2-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)acetamide
CID 50875448
N-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide;formic acid
CID 171992221

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(3-phenylpropyl)acetamide (CID 166615612) is 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(3-phenylpropyl)acetamide is CC(=O)NC[C@H]1CC[C@@H](CC(=O)NCCCc2ccccc2)N1C.
What is the InChIKey of 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(3-phenylpropyl)acetamide?
The InChIKey is RBSDYUPHDIAQNB-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-15(23)21-14-18-11-10-17(22(18)2)13-19(24)20-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,17-18H,6,9-14H2,1-2H3,(H,20,24)(H,21,23)/t17-,18+/m0/s1.
What are the key properties of 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(3-phenylpropyl)acetamide?
2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(3-phenylpropyl)acetamide has a molecular weight of 331.46 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 166615612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).