2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]propan-1-one

C17H27N3O — CID 121226156

IUPAC2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]propan-1-one
SMILESCC(N)C(=O)N1CC[C@H](N(Cc2ccccc2)C(C)C)C1
InChIInChI=1S/C17H27N3O/c1-13(2)20(11-15-7-5-4-6-8-15)16-9-10-19(12-16)17(21)14(3)18/h4-8,13-14,16H,9-12,18H2,1-3H3/t14?,16-/m0/s1
InChIKeyDKEAUQXYWFHRRV-WMCAAGNKSA-N
MW289.42 g/mol
LogP1.85
Rot. Bonds5

About 2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]propan-1-one

2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]propan-1-one (PubChem CID 121226156) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]propan-1-one
PubChem CID121226156
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]propan-1-one
SMILESCC(N)C(=O)N1CC[C@H](N(Cc2ccccc2)C(C)C)C1
InChIInChI=1S/C17H27N3O/c1-13(2)20(11-15-7-5-4-6-8-15)16-9-10-19(12-16)17(21)14(3)18/h4-8,13-14,16H,9-12,18H2,1-3H3/t14?,16-/m0/s1
InChIKeyDKEAUQXYWFHRRV-WMCAAGNKSA-N
XLogP1.85
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-1-[3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 66567233
2-amino-1-[3-[benzyl(cyclopropyl)amino]pyrrolidin-1-yl]propan-1-one
CID 77144157
(2S)-2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]-3-methylbutan-1-one
CID 66567241
2-amino-1-[(3R)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]ethanone
CID 66567137
benzyl N-[1-(2-aminopropanoyl)pyrrolidin-3-yl]-N-propan-2-ylcarbamate
CID 77144068
2-amino-1-[4-[[benzyl(cyclopropyl)amino]methyl]piperidin-1-yl]propan-1-one
CID 77144164
(2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one;dihydrochloride
CID 119875257
2-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]acetic acid
CID 66567287
4-[(2R)-2-aminopropanoyl]-N-benzyl-N-methylpiperazine-1-carboxamide;hydrochloride
CID 119296596
N,1-dibenzyl-N-propan-2-ylpyrrolidin-3-amine
CID 163258237
benzyl N-[1-(2-aminopropanoyl)piperidin-3-yl]-N-cyclopropylcarbamate
CID 77144080
tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate
CID 16724784

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]propan-1-one (CID 121226156) is 2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]propan-1-one is CC(N)C(=O)N1CC[C@H](N(Cc2ccccc2)C(C)C)C1.
What is the InChIKey of 2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]propan-1-one?
The InChIKey is DKEAUQXYWFHRRV-WMCAAGNKSA-N. The full InChI is InChI=1S/C17H27N3O/c1-13(2)20(11-15-7-5-4-6-8-15)16-9-10-19(12-16)17(21)14(3)18/h4-8,13-14,16H,9-12,18H2,1-3H3/t14?,16-/m0/s1.
What are the key properties of 2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]propan-1-one?
2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]propan-1-one has a molecular weight of 289.42 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 121226156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).