(1R)-3,3-dimethyl-1-phenyl-1-pyrrolidin-1-ylbutan-2-one

C16H23NO — CID 59470882

IUPAC(1R)-3,3-dimethyl-1-phenyl-1-pyrrolidin-1-ylbutan-2-one
SMILESCC(C)(C)C(=O)[C@@H](c1ccccc1)N1CCCC1
InChIInChI=1S/C16H23NO/c1-16(2,3)15(18)14(17-11-7-8-12-17)13-9-5-4-6-10-13/h4-6,9-10,14H,7-8,11-12H2,1-3H3/t14-/m1/s1
InChIKeyKJDRMIMHRPOVFS-CQSZACIVSA-N
MW245.37 g/mol
LogP3.44
Rot. Bonds3

About (1R)-3,3-dimethyl-1-phenyl-1-pyrrolidin-1-ylbutan-2-one

(1R)-3,3-dimethyl-1-phenyl-1-pyrrolidin-1-ylbutan-2-one (PubChem CID 59470882) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is (1R)-3,3-dimethyl-1-phenyl-1-pyrrolidin-1-ylbutan-2-one.

Molecular Properties

Compound Name(1R)-3,3-dimethyl-1-phenyl-1-pyrrolidin-1-ylbutan-2-one
PubChem CID59470882
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name(1R)-3,3-dimethyl-1-phenyl-1-pyrrolidin-1-ylbutan-2-one
SMILESCC(C)(C)C(=O)[C@@H](c1ccccc1)N1CCCC1
InChIInChI=1S/C16H23NO/c1-16(2,3)15(18)14(17-11-7-8-12-17)13-9-5-4-6-10-13/h4-6,9-10,14H,7-8,11-12H2,1-3H3/t14-/m1/s1
InChIKeyKJDRMIMHRPOVFS-CQSZACIVSA-N
XLogP3.44
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 ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(azocan-1-yl)-2-phenylacetamide
CID 42889497
tert-butyl 2-phenyl-2-piperidin-1-ylacetate;hydrochloride
CID 117066829
2-phenyl-2-piperidin-1-ylacetamide;hydrochloride
CID 138401908
methyl 2-phenyl-2-piperidin-1-ylacetate
CID 12957460
(2S)-N-methyl-2-phenyl-2-piperidin-1-ylacetamide
CID 67962694
2-phenyl-1-piperidin-1-yl-2-pyrrolidin-1-ylethanone
CID 47010733
N-(1-phenyl-1-piperidin-1-ylpropan-2-ylidene)hydroxylamine
CID 3428030
propan-2-yl 2-phenyl-2-piperidin-1-ylacetate
CID 85412876
3-methylpent-1-yn-3-yl 2-phenyl-2-piperidin-1-ylacetate
CID 24842516
propyl (2S)-2-phenyl-2-piperidin-1-ylacetate
CID 97355368
1-[(1S)-2,2-dimethyl-1-phenylpropyl]pyrrolidine
CID 59470641
1-[2-methyl-3-[phenyl(pyrrolidin-1-yl)methyl]pent-3-en-2-yl]piperazine
CID 70025226

Frequently Asked Questions

What is the IUPAC name of (1R)-3,3-dimethyl-1-phenyl-1-pyrrolidin-1-ylbutan-2-one?
The IUPAC name of (1R)-3,3-dimethyl-1-phenyl-1-pyrrolidin-1-ylbutan-2-one (CID 59470882) is (1R)-3,3-dimethyl-1-phenyl-1-pyrrolidin-1-ylbutan-2-one.
What is the SMILES notation for (1R)-3,3-dimethyl-1-phenyl-1-pyrrolidin-1-ylbutan-2-one?
The canonical SMILES for (1R)-3,3-dimethyl-1-phenyl-1-pyrrolidin-1-ylbutan-2-one is CC(C)(C)C(=O)[C@@H](c1ccccc1)N1CCCC1.
What is the InChIKey of (1R)-3,3-dimethyl-1-phenyl-1-pyrrolidin-1-ylbutan-2-one?
The InChIKey is KJDRMIMHRPOVFS-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23NO/c1-16(2,3)15(18)14(17-11-7-8-12-17)13-9-5-4-6-10-13/h4-6,9-10,14H,7-8,11-12H2,1-3H3/t14-/m1/s1.
What are the key properties of (1R)-3,3-dimethyl-1-phenyl-1-pyrrolidin-1-ylbutan-2-one?
(1R)-3,3-dimethyl-1-phenyl-1-pyrrolidin-1-ylbutan-2-one has a molecular weight of 245.37 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3,3-dimethyl-1-phenyl-1-pyrrolidin-1-ylbutan-2-one is sourced from PubChem (CID 59470882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).