(2S)-2-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one

C13H27N3O — CID 63167021

IUPAC(2S)-2-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCCN(CC)C1CCN(C(=O)[C@@H](N)C(C)C)C1
InChIInChI=1S/C13H27N3O/c1-5-15(6-2)11-7-8-16(9-11)13(17)12(14)10(3)4/h10-12H,5-9,14H2,1-4H3/t11?,12-/m0/s1
InChIKeyKLHBXSRYUHKBSO-KIYNQFGBSA-N
MW241.38 g/mol
LogP0.91
Rot. Bonds5

About (2S)-2-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one

(2S)-2-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 63167021) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is (2S)-2-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID63167021
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name(2S)-2-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCCN(CC)C1CCN(C(=O)[C@@H](N)C(C)C)C1
InChIInChI=1S/C13H27N3O/c1-5-15(6-2)11-7-8-16(9-11)13(17)12(14)10(3)4/h10-12H,5-9,14H2,1-4H3/t11?,12-/m0/s1
InChIKeyKLHBXSRYUHKBSO-KIYNQFGBSA-N
XLogP0.91
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502802
N-[(3S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]-N-cyclopropylacetamide
CID 66567713
2-amino-1-[3-[cyclopropyl(methyl)amino]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 77144341
2-amino-3-methyl-1-[(3S)-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]butan-1-one
CID 121226203
(2S)-2-amino-3-methyl-1-[3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]butan-1-one
CID 66568039
N-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-3-yl]-N-ethylacetamide
CID 66567687
N-[1-(2-amino-3-methylbutanoyl)pyrrolidin-3-yl]-N-methylacetamide
CID 77144249
(2R)-2-amino-3-methyl-1-(3-methylpyrrolidin-1-yl)butan-1-one
CID 79013338
(2R)-2-amino-1-[4-(dimethylamino)piperidin-1-yl]-3-methylbutan-1-one
CID 79011713
1-[3-(diethylamino)pyrrolidin-1-yl]-3-(ethylamino)-2-methylpropan-1-one
CID 63167112
(2R)-2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 103942705
N-[1-(2-amino-3-methylbutanoyl)piperidin-4-yl]-N-cyclopropylacetamide
CID 77144284

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one (CID 63167021) is (2S)-2-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one is CCN(CC)C1CCN(C(=O)[C@@H](N)C(C)C)C1.
What is the InChIKey of (2S)-2-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is KLHBXSRYUHKBSO-KIYNQFGBSA-N. The full InChI is InChI=1S/C13H27N3O/c1-5-15(6-2)11-7-8-16(9-11)13(17)12(14)10(3)4/h10-12H,5-9,14H2,1-4H3/t11?,12-/m0/s1.
What are the key properties of (2S)-2-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one?
(2S)-2-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 241.38 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 63167021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).