(2S)-1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one

C16H23NO — CID 11311148

IUPAC(2S)-1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one
SMILESCCC[C@@H](C(=O)c1ccc(C)cc1)N1CCCC1
InChIInChI=1S/C16H23NO/c1-3-6-15(17-11-4-5-12-17)16(18)14-9-7-13(2)8-10-14/h7-10,15H,3-6,11-12H2,1-2H3/t15-/m0/s1
InChIKeySWUVZKWCOBGPTH-HNNXBMFYSA-N
MW245.37 g/mol
LogP3.44
Rot. Bonds5

About (2S)-1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one

(2S)-1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one (PubChem CID 11311148) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is (2S)-1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one
PubChem CID11311148
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name(2S)-1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one
SMILESCCC[C@@H](C(=O)c1ccc(C)cc1)N1CCCC1
InChIInChI=1S/C16H23NO/c1-3-6-15(17-11-4-5-12-17)16(18)14-9-7-13(2)8-10-14/h7-10,15H,3-6,11-12H2,1-2H3/t15-/m0/s1
InChIKeySWUVZKWCOBGPTH-HNNXBMFYSA-N
XLogP3.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one?
The IUPAC name of (2S)-1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one (CID 11311148) is (2S)-1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one.
What is the SMILES notation for (2S)-1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one?
The canonical SMILES for (2S)-1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one is CCC[C@@H](C(=O)c1ccc(C)cc1)N1CCCC1.
What is the InChIKey of (2S)-1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one?
The InChIKey is SWUVZKWCOBGPTH-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23NO/c1-3-6-15(17-11-4-5-12-17)16(18)14-9-7-13(2)8-10-14/h7-10,15H,3-6,11-12H2,1-2H3/t15-/m0/s1.
What are the key properties of (2S)-1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one?
(2S)-1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one has a molecular weight of 245.37 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one is sourced from PubChem (CID 11311148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).