(2S,3S)-2-amino-3-methyl-1-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-one

C13H26N2O — CID 103833315

IUPAC(2S,3S)-2-amino-3-methyl-1-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-one
SMILESCC[C@H](C)[C@H](N)C(=O)N1CCC(C(C)C)C1
InChIInChI=1S/C13H26N2O/c1-5-10(4)12(14)13(16)15-7-6-11(8-15)9(2)3/h9-12H,5-8,14H2,1-4H3/t10-,11?,12-/m0/s1
InChIKeyKASVPAHMENVIMJ-PRWSFJOGSA-N
MW226.36 g/mol
LogP1.86
Rot. Bonds4

About (2S,3S)-2-amino-3-methyl-1-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-one

(2S,3S)-2-amino-3-methyl-1-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-one (PubChem CID 103833315) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-methyl-1-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-methyl-1-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-one
PubChem CID103833315
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name(2S,3S)-2-amino-3-methyl-1-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-one
SMILESCC[C@H](C)[C@H](N)C(=O)N1CCC(C(C)C)C1
InChIInChI=1S/C13H26N2O/c1-5-10(4)12(14)13(16)15-7-6-11(8-15)9(2)3/h9-12H,5-8,14H2,1-4H3/t10-,11?,12-/m0/s1
InChIKeyKASVPAHMENVIMJ-PRWSFJOGSA-N
XLogP1.86
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-methylpentan-1-one
CID 103942735
2-amino-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylpentan-1-one
CID 103950641
2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-methylpentan-1-one
CID 103810273
2-amino-1-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one
CID 115734771
(2S)-2-amino-1-(4-hydroxy-3-methylpiperidin-1-yl)-3-methylpentan-1-one
CID 104940920
(2S,3S)-2-amino-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-1-one
CID 103950797
(2S,3S)-2-amino-1-[4-[(2S,3S)-2-amino-3-methylpentanoyl]piperazin-1-yl]-3-methylpentan-1-one
CID 10667783
2-methyl-1-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one
CID 90077533
1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-3-carboxylic acid
CID 61157542
2-amino-1-(3,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one
CID 63634723
2-amino-1-(3-methoxypiperidin-1-yl)-3-methylpentan-1-one;hydrochloride
CID 119729761
2-amino-1-[3-(methoxymethyl)piperidin-1-yl]-3-methylpentan-1-one
CID 103810688

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-methyl-1-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-one?
The IUPAC name of (2S,3S)-2-amino-3-methyl-1-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-one (CID 103833315) is (2S,3S)-2-amino-3-methyl-1-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-one.
What is the SMILES notation for (2S,3S)-2-amino-3-methyl-1-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-one?
The canonical SMILES for (2S,3S)-2-amino-3-methyl-1-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-one is CC[C@H](C)[C@H](N)C(=O)N1CCC(C(C)C)C1.
What is the InChIKey of (2S,3S)-2-amino-3-methyl-1-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-one?
The InChIKey is KASVPAHMENVIMJ-PRWSFJOGSA-N. The full InChI is InChI=1S/C13H26N2O/c1-5-10(4)12(14)13(16)15-7-6-11(8-15)9(2)3/h9-12H,5-8,14H2,1-4H3/t10-,11?,12-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-methyl-1-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-one?
(2S,3S)-2-amino-3-methyl-1-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-one has a molecular weight of 226.36 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-methyl-1-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-one is sourced from PubChem (CID 103833315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).