1-[(3S)-3-aminopyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one;hydrochloride

C12H25ClN2O — CID 119934172

IUPAC1-[(3S)-3-aminopyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one;hydrochloride
SMILESCC(CC(=O)N1CC[C@H](N)C1)C(C)(C)C.Cl
InChIInChI=1S/C12H24N2O.ClH/c1-9(12(2,3)4)7-11(15)14-6-5-10(13)8-14;/h9-10H,5-8,13H2,1-4H3;1H/t9?,10-;/m0./s1
InChIKeyVEARRZHGUWUYNP-FTCYEJDNSA-N
MW248.80 g/mol
LogP2.04
Rot. Bonds2

About 1-[(3S)-3-aminopyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one;hydrochloride

1-[(3S)-3-aminopyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one;hydrochloride (PubChem CID 119934172) has the molecular formula C12H25ClN2O and a molecular weight of 248.80 g/mol. Its IUPAC name is 1-[(3S)-3-aminopyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3S)-3-aminopyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one;hydrochloride
PubChem CID119934172
Molecular FormulaC12H25ClN2O
Molecular Weight248.80 g/mol
Exact Mass248.17
IUPAC Name1-[(3S)-3-aminopyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one;hydrochloride
SMILESCC(CC(=O)N1CC[C@H](N)C1)C(C)(C)C.Cl
InChIInChI=1S/C12H24N2O.ClH/c1-9(12(2,3)4)7-11(15)14-6-5-10(13)8-14;/h9-10H,5-8,13H2,1-4H3;1H/t9?,10-;/m0./s1
InChIKeyVEARRZHGUWUYNP-FTCYEJDNSA-N
XLogP2.04
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.80
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3S)-3-aminopyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one;hydrochloride with MolForge

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Related Compounds

1-[3-(chloromethyl)pyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one
CID 63833340
1-(3-bromo-4-methylpiperidin-1-yl)-3,4,4-trimethylpentan-1-one
CID 102962283
(3R)-1-[(3R)-3-[[cyclopropylmethyl(methyl)amino]methyl]pyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one
CID 97086384
3-amino-1-[(3R)-3-aminopyrrolidin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 131176631
3-amino-1-(3-aminopyrrolidin-1-yl)-3-methylbutan-1-one;hydrochloride
CID 130609463
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3,4,4-trimethylpentan-1-one;hydrochloride
CID 119621897
1-(3-hydroxyazetidin-1-yl)-3,4,4-trimethylpentan-1-one
CID 63832597
2-amino-1-[(3R)-3-aminopyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 130620193
3,4,4-trimethyl-1-[(3S)-3-methylpiperazin-1-yl]pentan-1-one
CID 81427089
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3,4,4-trimethylpentan-1-one
CID 81483865
1-[4-(2-aminoethoxy)piperidin-1-yl]-3,4,4-trimethylpentan-1-one
CID 82701727
[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]carbamic acid
CID 146225835

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one;hydrochloride?
The IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one;hydrochloride (CID 119934172) is 1-[(3S)-3-aminopyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3S)-3-aminopyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one;hydrochloride?
The canonical SMILES for 1-[(3S)-3-aminopyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one;hydrochloride is CC(CC(=O)N1CC[C@H](N)C1)C(C)(C)C.Cl.
What is the InChIKey of 1-[(3S)-3-aminopyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one;hydrochloride?
The InChIKey is VEARRZHGUWUYNP-FTCYEJDNSA-N. The full InChI is InChI=1S/C12H24N2O.ClH/c1-9(12(2,3)4)7-11(15)14-6-5-10(13)8-14;/h9-10H,5-8,13H2,1-4H3;1H/t9?,10-;/m0./s1.
What are the key properties of 1-[(3S)-3-aminopyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one;hydrochloride?
1-[(3S)-3-aminopyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one;hydrochloride has a molecular weight of 248.80 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-aminopyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one;hydrochloride is sourced from PubChem (CID 119934172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).