(2S)-2-amino-1-[(2R,3S)-3-benzyl-2-methylpyrrolidin-1-yl]-3-methylbutan-1-one

C17H26N2O — CID 125134108

IUPAC(2S)-2-amino-1-[(2R,3S)-3-benzyl-2-methylpyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CC[C@H](Cc2ccccc2)[C@H]1C
InChIInChI=1S/C17H26N2O/c1-12(2)16(18)17(20)19-10-9-15(13(19)3)11-14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11,18H2,1-3H3/t13-,15-,16+/m1/s1
InChIKeyIYWZKHRBIDQXKI-BMFZPTHFSA-N
MW274.41 g/mol
LogP2.45
Rot. Bonds4

About (2S)-2-amino-1-[(2R,3S)-3-benzyl-2-methylpyrrolidin-1-yl]-3-methylbutan-1-one

(2S)-2-amino-1-[(2R,3S)-3-benzyl-2-methylpyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 125134108) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2R,3S)-3-benzyl-2-methylpyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2R,3S)-3-benzyl-2-methylpyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID125134108
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name(2S)-2-amino-1-[(2R,3S)-3-benzyl-2-methylpyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CC[C@H](Cc2ccccc2)[C@H]1C
InChIInChI=1S/C17H26N2O/c1-12(2)16(18)17(20)19-10-9-15(13(19)3)11-14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11,18H2,1-3H3/t13-,15-,16+/m1/s1
InChIKeyIYWZKHRBIDQXKI-BMFZPTHFSA-N
XLogP2.45
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-2-amino-1-[(2R,3S)-3-benzyl-2-methylpyrrolidin-1-yl]-3-methylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-1-(3-benzyl-2-methylpyrrolidin-1-yl)-3-methoxypropan-1-one;hydrochloride
CID 120991565
2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride
CID 119262390
N-[(2R)-1-(3-benzyl-2-methylpyrrolidin-1-yl)-3-cyclobutyl-1-oxopropan-2-yl]acetamide
CID 166218779
(3-aminophenyl)-(3-benzyl-2-methylpyrrolidin-1-yl)methanone
CID 119806935
[(2R,3R)-3-benzyl-2-methylpyrrolidin-1-yl]-[(3S)-piperidin-3-yl]methanone
CID 125134096
benzyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-methylpiperazine-1-carboxylate
CID 96554985
3-[(2R,3R)-3-benzyl-2-methylpyrrolidin-1-yl]propanoic acid
CID 125130836
3-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]propanoic acid
CID 125130835
3-[(2S,3S)-3-benzyl-2-methylpyrrolidin-1-yl]propanoic acid
CID 125130834
2-amino-1-[2-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 77144167
(3-benzyl-2-methylpyrrolidin-1-yl)-morpholin-3-ylmethanone
CID 119806905
1-[(2S)-2-amino-3-methylbutanoyl]-3-(3-phenylpropanoyl)pyrrolidin-2-one
CID 148547675

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2R,3S)-3-benzyl-2-methylpyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[(2R,3S)-3-benzyl-2-methylpyrrolidin-1-yl]-3-methylbutan-1-one (CID 125134108) is (2S)-2-amino-1-[(2R,3S)-3-benzyl-2-methylpyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(2R,3S)-3-benzyl-2-methylpyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(2R,3S)-3-benzyl-2-methylpyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)[C@H](N)C(=O)N1CC[C@H](Cc2ccccc2)[C@H]1C.
What is the InChIKey of (2S)-2-amino-1-[(2R,3S)-3-benzyl-2-methylpyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is IYWZKHRBIDQXKI-BMFZPTHFSA-N. The full InChI is InChI=1S/C17H26N2O/c1-12(2)16(18)17(20)19-10-9-15(13(19)3)11-14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11,18H2,1-3H3/t13-,15-,16+/m1/s1.
What are the key properties of (2S)-2-amino-1-[(2R,3S)-3-benzyl-2-methylpyrrolidin-1-yl]-3-methylbutan-1-one?
(2S)-2-amino-1-[(2R,3S)-3-benzyl-2-methylpyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 274.41 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2R,3S)-3-benzyl-2-methylpyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 125134108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).