1-(3-aminopyrrolidin-1-yl)-3-methylbutan-2-one

C9H18N2O — CID 79395094

IUPAC1-(3-aminopyrrolidin-1-yl)-3-methylbutan-2-one
SMILESCC(C)C(=O)CN1CCC(N)C1
InChIInChI=1S/C9H18N2O/c1-7(2)9(12)6-11-4-3-8(10)5-11/h7-8H,3-6,10H2,1-2H3
InChIKeyZYWTYKCPCWBFEO-UHFFFAOYSA-N
MW170.26 g/mol
LogP0.24
Rot. Bonds3

About 1-(3-aminopyrrolidin-1-yl)-3-methylbutan-2-one

1-(3-aminopyrrolidin-1-yl)-3-methylbutan-2-one (PubChem CID 79395094) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 1-(3-aminopyrrolidin-1-yl)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(3-aminopyrrolidin-1-yl)-3-methylbutan-2-one
PubChem CID79395094
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name1-(3-aminopyrrolidin-1-yl)-3-methylbutan-2-one
SMILESCC(C)C(=O)CN1CCC(N)C1
InChIInChI=1S/C9H18N2O/c1-7(2)9(12)6-11-4-3-8(10)5-11/h7-8H,3-6,10H2,1-2H3
InChIKeyZYWTYKCPCWBFEO-UHFFFAOYSA-N
XLogP0.24
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S)-3-aminopyrrolidin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 81491532
3-methyl-1-(4-methylpiperidin-1-yl)butan-2-one
CID 23588199
methyl 2-[(3S)-3-aminopyrrolidin-1-yl]acetate
CID 94340238
2-[(3R)-3-aminopyrrolidin-1-yl]-N-methylacetamide
CID 94340497
2-[(3S)-3-aminopyrrolidin-1-yl]-N-tert-butylacetamide
CID 81492142
2-[(3S)-3-aminopyrrolidin-1-yl]-N,N-diethylacetamide
CID 115302487
methyl 3-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpropanoate
CID 115302351
2-[(3S)-3-aminopyrrolidin-1-yl]-N-pentan-3-ylacetamide
CID 81492736
(2S)-1-(3-aminopyrrolidin-1-yl)propan-2-ol
CID 103840761
2-[(3S)-3-aminopyrrolidin-1-yl]-N-(1-methoxypropan-2-yl)acetamide
CID 81491720
2-[(3R)-3-aminopyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 94340668
2-(4-aminopiperidin-1-yl)-N,N-di(propan-2-yl)acetamide
CID 43556875

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopyrrolidin-1-yl)-3-methylbutan-2-one?
The IUPAC name of 1-(3-aminopyrrolidin-1-yl)-3-methylbutan-2-one (CID 79395094) is 1-(3-aminopyrrolidin-1-yl)-3-methylbutan-2-one.
What is the SMILES notation for 1-(3-aminopyrrolidin-1-yl)-3-methylbutan-2-one?
The canonical SMILES for 1-(3-aminopyrrolidin-1-yl)-3-methylbutan-2-one is CC(C)C(=O)CN1CCC(N)C1.
What is the InChIKey of 1-(3-aminopyrrolidin-1-yl)-3-methylbutan-2-one?
The InChIKey is ZYWTYKCPCWBFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-7(2)9(12)6-11-4-3-8(10)5-11/h7-8H,3-6,10H2,1-2H3.
What are the key properties of 1-(3-aminopyrrolidin-1-yl)-3-methylbutan-2-one?
1-(3-aminopyrrolidin-1-yl)-3-methylbutan-2-one has a molecular weight of 170.26 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopyrrolidin-1-yl)-3-methylbutan-2-one is sourced from PubChem (CID 79395094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).