1-[(2S,4S)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one

C20H27FN2O2 — CID 110875938

IUPAC1-[(2S,4S)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESO=C([C@@H]1C[C@H](F)CN1C(=O)CCCc1ccccc1)N1CCCCC1
InChIInChI=1S/C20H27FN2O2/c21-17-14-18(20(25)22-12-5-2-6-13-22)23(15-17)19(24)11-7-10-16-8-3-1-4-9-16/h1,3-4,8-9,17-18H,2,5-7,10-15H2/t17-,18-/m0/s1
InChIKeyCDGQUTGHKFUCQW-ROUUACIJSA-N
MW346.45 g/mol
LogP2.96
Rot. Bonds5

About 1-[(2S,4S)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one

1-[(2S,4S)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one (PubChem CID 110875938) has the molecular formula C20H27FN2O2 and a molecular weight of 346.45 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
PubChem CID110875938
Molecular FormulaC20H27FN2O2
Molecular Weight346.45 g/mol
Exact Mass346.21
IUPAC Name1-[(2S,4S)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESO=C([C@@H]1C[C@H](F)CN1C(=O)CCCc1ccccc1)N1CCCCC1
InChIInChI=1S/C20H27FN2O2/c21-17-14-18(20(25)22-12-5-2-6-13-22)23(15-17)19(24)11-7-10-16-8-3-1-4-9-16/h1,3-4,8-9,17-18H,2,5-7,10-15H2/t17-,18-/m0/s1
InChIKeyCDGQUTGHKFUCQW-ROUUACIJSA-N
XLogP2.96
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(2S,4S)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one with MolForge

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Related Compounds

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Cyclo(-Gly-Phe)
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N-(N-(Phenyl)butyryl-L-prolyl)pyrrolidine
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3,3-dimethyl-1-[(2S)-2-(5-phenylpentanoyl)pyrrolidin-1-yl]pentane-1,2-dione
CID 9798841
3,3-dimethyl-1-[(2S)-2-(4-phenylbutanoyl)pyrrolidin-1-yl]butane-1,2-dione
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3-Benzyl-1-cyclohexylpyrrolidin-2-one
CID 11673314

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[(2S,4S)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one (CID 110875938) is 1-[(2S,4S)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[(2S,4S)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[(2S,4S)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one is O=C([C@@H]1C[C@H](F)CN1C(=O)CCCc1ccccc1)N1CCCCC1.
What is the InChIKey of 1-[(2S,4S)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is CDGQUTGHKFUCQW-ROUUACIJSA-N. The full InChI is InChI=1S/C20H27FN2O2/c21-17-14-18(20(25)22-12-5-2-6-13-22)23(15-17)19(24)11-7-10-16-8-3-1-4-9-16/h1,3-4,8-9,17-18H,2,5-7,10-15H2/t17-,18-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
1-[(2S,4S)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 346.45 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 110875938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).