1-[(3R)-1-benzylpyrrolidin-3-yl]-2-methylpropan-1-one

C15H21NO — CID 59669005

IUPAC1-[(3R)-1-benzylpyrrolidin-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C15H21NO/c1-12(2)15(17)14-8-9-16(11-14)10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3/t14-/m1/s1
InChIKeyBACFOEAQTMAFPQ-CQSZACIVSA-N
MW231.34 g/mol
LogP2.73
Rot. Bonds4

About 1-[(3R)-1-benzylpyrrolidin-3-yl]-2-methylpropan-1-one

1-[(3R)-1-benzylpyrrolidin-3-yl]-2-methylpropan-1-one (PubChem CID 59669005) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 1-[(3R)-1-benzylpyrrolidin-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3R)-1-benzylpyrrolidin-3-yl]-2-methylpropan-1-one
PubChem CID59669005
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name1-[(3R)-1-benzylpyrrolidin-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C15H21NO/c1-12(2)15(17)14-8-9-16(11-14)10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3/t14-/m1/s1
InChIKeyBACFOEAQTMAFPQ-CQSZACIVSA-N
XLogP2.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-benzylpiperidin-3-yl)-2-methylpropan-1-one
CID 82384810
1-[(3S)-1-benzylpyrrolidin-3-yl]-2-chloroethanone
CID 164769335
(1-benzylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone
CID 67294243
1-(1-benzylpiperidin-4-yl)ethanone
CID 910923
fluoro 1-benzylpyrrolidine-3-carboxylate
CID 143050363
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
1-(1-benzylazetidin-3-yl)-2-methylbutan-1-one
CID 170701764
propan-2-yl 1-benzylpiperidine-4-carboxylate
CID 83983156
(3R)-1-benzyl-N-propan-2-ylpiperidine-3-carboxamide
CID 93490052
1-benzylpiperidine-4-carbonyl chloride
CID 18919767
ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile
CID 143159635
(1R)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanol
CID 96766487

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-benzylpyrrolidin-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3R)-1-benzylpyrrolidin-3-yl]-2-methylpropan-1-one (CID 59669005) is 1-[(3R)-1-benzylpyrrolidin-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3R)-1-benzylpyrrolidin-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3R)-1-benzylpyrrolidin-3-yl]-2-methylpropan-1-one is CC(C)C(=O)[C@@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-[(3R)-1-benzylpyrrolidin-3-yl]-2-methylpropan-1-one?
The InChIKey is BACFOEAQTMAFPQ-CQSZACIVSA-N. The full InChI is InChI=1S/C15H21NO/c1-12(2)15(17)14-8-9-16(11-14)10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3/t14-/m1/s1.
What are the key properties of 1-[(3R)-1-benzylpyrrolidin-3-yl]-2-methylpropan-1-one?
1-[(3R)-1-benzylpyrrolidin-3-yl]-2-methylpropan-1-one has a molecular weight of 231.34 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-benzylpyrrolidin-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 59669005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).