4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]butan-1-one

C19H27N3O2 — CID 95717871

IUPAC4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]butan-1-one
SMILESO=C([C@@H]1CNCCN1C(=O)CCCc1ccccc1)N1CCCC1
InChIInChI=1S/C19H27N3O2/c23-18(10-6-9-16-7-2-1-3-8-16)22-14-11-20-15-17(22)19(24)21-12-4-5-13-21/h1-3,7-8,17,20H,4-6,9-15H2/t17-/m0/s1
InChIKeySLQHHTAKSKZBLM-KRWDZBQOSA-N
MW329.44 g/mol
LogP1.43
Rot. Bonds5

About 4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]butan-1-one

4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]butan-1-one (PubChem CID 95717871) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]butan-1-one
PubChem CID95717871
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]butan-1-one
SMILESO=C([C@@H]1CNCCN1C(=O)CCCc1ccccc1)N1CCCC1
InChIInChI=1S/C19H27N3O2/c23-18(10-6-9-16-7-2-1-3-8-16)22-14-11-20-15-17(22)19(24)21-12-4-5-13-21/h1-3,7-8,17,20H,4-6,9-15H2/t17-/m0/s1
InChIKeySLQHHTAKSKZBLM-KRWDZBQOSA-N
XLogP1.43
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 3081017
4-phenyl-1-[2-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 15080758
4-(1H-indol-3-yl)-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]butan-1-one
CID 56911441
4-phenyl-1-[4-(piperidine-3-carbonyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 119312368
(2S)-N-(6-methyl-3-pyridinyl)-1-(4-phenylbutanoyl)piperazine-2-carboxamide
CID 95725095
(2S)-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
CID 15080754
1-[4-(cyclopent-3-ene-1-carbonyl)-1,4-diazepan-1-yl]-4-phenylbutan-1-one
CID 137336213
11-phenyl-1-pyrrolidin-1-ylundecan-1-one
CID 10805309
3-(3-chloro-1,2-oxazol-5-yl)-1-[(2R)-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 95719518
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-phenylbutan-1-one
CID 66211030
1-[(2S,4S)-4-(4-chlorophenoxy)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 14276400
1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 43119516

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]butan-1-one (CID 95717871) is 4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]butan-1-one is O=C([C@@H]1CNCCN1C(=O)CCCc1ccccc1)N1CCCC1.
What is the InChIKey of 4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]butan-1-one?
The InChIKey is SLQHHTAKSKZBLM-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H27N3O2/c23-18(10-6-9-16-7-2-1-3-8-16)22-14-11-20-15-17(22)19(24)21-12-4-5-13-21/h1-3,7-8,17,20H,4-6,9-15H2/t17-/m0/s1.
What are the key properties of 4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]butan-1-one?
4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]butan-1-one has a molecular weight of 329.44 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 95717871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).