1-[(2S)-2-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone

C18H25N3O3 — CID 94670838

IUPAC1-[(2S)-2-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone
SMILESCOc1cccc(N2CCN(C(=O)[C@@H]3CCCN3C(C)=O)CC2)c1
InChIInChI=1S/C18H25N3O3/c1-14(22)21-8-4-7-17(21)18(23)20-11-9-19(10-12-20)15-5-3-6-16(13-15)24-2/h3,5-6,13,17H,4,7-12H2,1-2H3/t17-/m0/s1
InChIKeyQMQKRSSQCBWBQD-KRWDZBQOSA-N
MW331.42 g/mol
LogP1.35
Rot. Bonds3

About 1-[(2S)-2-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone

1-[(2S)-2-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone (PubChem CID 94670838) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[(2S)-2-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone
PubChem CID94670838
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name1-[(2S)-2-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone
SMILESCOc1cccc(N2CCN(C(=O)[C@@H]3CCCN3C(C)=O)CC2)c1
InChIInChI=1S/C18H25N3O3/c1-14(22)21-8-4-7-17(21)18(23)20-11-9-19(10-12-20)15-5-3-6-16(13-15)24-2/h3,5-6,13,17H,4,7-12H2,1-2H3/t17-/m0/s1
InChIKeyQMQKRSSQCBWBQD-KRWDZBQOSA-N
XLogP1.35
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(3-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 66924554
2-[4-(3-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 3696212
2,2,2-trifluoro-1-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 110343907
3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 17379074
[(1S,3S)-3-aminocyclopentyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 124691079
(1S,2S,3S,4R)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27519473
[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidin-4-yl]methanone
CID 50771965
2-[4-[3-(4-methylpiperazin-1-yl)benzoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 175527986
(1S,2S,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 23306855
[1-(3-methoxyphenyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 11573068
1-(3-methoxyphenyl)-4-[2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butane-1,4-dione
CID 110625756
[1-(furan-2-carbonyl)pyrrolidin-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 51263192

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone (CID 94670838) is 1-[(2S)-2-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone is COc1cccc(N2CCN(C(=O)[C@@H]3CCCN3C(C)=O)CC2)c1.
What is the InChIKey of 1-[(2S)-2-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone?
The InChIKey is QMQKRSSQCBWBQD-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-14(22)21-8-4-7-17(21)18(23)20-11-9-19(10-12-20)15-5-3-6-16(13-15)24-2/h3,5-6,13,17H,4,7-12H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-[(2S)-2-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone?
1-[(2S)-2-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone has a molecular weight of 331.42 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 94670838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).