1-(1-benzylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one

C16H23NO — CID 70799307

IUPAC1-(1-benzylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1CCCN1Cc1ccccc1
InChIInChI=1S/C16H23NO/c1-16(2,3)15(18)14-10-7-11-17(14)12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3
InChIKeyAVFWNZZJPOWLSS-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.27
Rot. Bonds3

About 1-(1-benzylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one

1-(1-benzylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one (PubChem CID 70799307) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 1-(1-benzylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(1-benzylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one
PubChem CID70799307
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name1-(1-benzylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1CCCN1Cc1ccccc1
InChIInChI=1S/C16H23NO/c1-16(2,3)15(18)14-10-7-11-17(14)12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3
InChIKeyAVFWNZZJPOWLSS-UHFFFAOYSA-N
XLogP3.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
(1-benzylpyrrolidin-2-yl)-pyrrolidin-1-ylmethanone
CID 23282646
(2R)-1-benzylpyrrolidine-2-carboxamide;hydrochloride
CID 141477985
(1-benzylpyrrolidin-2-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 60578972
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
(2R)-1-benzyl-N-(2-hydroxyphenyl)pyrrolidine-2-carboxamide
CID 51861391
(2R)-1-benzyl-N-methoxy-N-methylpyrrolidine-2-carboxamide
CID 91756900
(1-benzylpyrrolidin-2-yl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119493710
[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzylpyrrolidin-2-yl)methanone
CID 56873934
N-[1-(1-benzylpyrrolidine-2-carbonyl)piperidin-4-yl]acetamide
CID 49399454
(1-benzylpyrrolidin-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119546904
2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]-ethylamino]acetic acid
CID 124683732

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(1-benzylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one (CID 70799307) is 1-(1-benzylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(1-benzylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(1-benzylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)C1CCCN1Cc1ccccc1.
What is the InChIKey of 1-(1-benzylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one?
The InChIKey is AVFWNZZJPOWLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-16(2,3)15(18)14-10-7-11-17(14)12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3.
What are the key properties of 1-(1-benzylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one?
1-(1-benzylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one has a molecular weight of 245.37 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 70799307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).