(3S)-3-(benzotriazol-1-yl)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one

C22H26N4O3 — CID 92581747

IUPAC(3S)-3-(benzotriazol-1-yl)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
SMILESCOc1ccc([C@@H]2CCCN2C(=O)C[C@H](C)n2nnc3ccccc32)c(OC)c1
InChIInChI=1S/C22H26N4O3/c1-15(26-20-8-5-4-7-18(20)23-24-26)13-22(27)25-12-6-9-19(25)17-11-10-16(28-2)14-21(17)29-3/h4-5,7-8,10-11,14-15,19H,6,9,12-13H2,1-3H3/t15-,19-/m0/s1
InChIKeyYZLMXRVXEZSDFX-KXBFYZLASA-N
MW394.48 g/mol
LogP3.76
Rot. Bonds6

About (3S)-3-(benzotriazol-1-yl)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one

(3S)-3-(benzotriazol-1-yl)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 92581747) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is (3S)-3-(benzotriazol-1-yl)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(3S)-3-(benzotriazol-1-yl)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
PubChem CID92581747
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name(3S)-3-(benzotriazol-1-yl)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
SMILESCOc1ccc([C@@H]2CCCN2C(=O)C[C@H](C)n2nnc3ccccc32)c(OC)c1
InChIInChI=1S/C22H26N4O3/c1-15(26-20-8-5-4-7-18(20)23-24-26)13-22(27)25-12-6-9-19(25)17-11-10-16(28-2)14-21(17)29-3/h4-5,7-8,10-11,14-15,19H,6,9,12-13H2,1-3H3/t15-,19-/m0/s1
InChIKeyYZLMXRVXEZSDFX-KXBFYZLASA-N
XLogP3.76
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 92602872
4-amino-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 120587380
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 51255933
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-indol-1-ylpropan-1-one
CID 42920231
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 60503715
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(3-methyl-2,3-dihydroindol-1-yl)ethanone
CID 78900165
2-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide
CID 30829822
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one
CID 119693379
methyl N-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 75404379
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone
CID 42886651
1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-pyrrol-1-ylbutan-1-one
CID 129393336

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(benzotriazol-1-yl)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of (3S)-3-(benzotriazol-1-yl)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one (CID 92581747) is (3S)-3-(benzotriazol-1-yl)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for (3S)-3-(benzotriazol-1-yl)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for (3S)-3-(benzotriazol-1-yl)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one is COc1ccc([C@@H]2CCCN2C(=O)C[C@H](C)n2nnc3ccccc32)c(OC)c1.
What is the InChIKey of (3S)-3-(benzotriazol-1-yl)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is YZLMXRVXEZSDFX-KXBFYZLASA-N. The full InChI is InChI=1S/C22H26N4O3/c1-15(26-20-8-5-4-7-18(20)23-24-26)13-22(27)25-12-6-9-19(25)17-11-10-16(28-2)14-21(17)29-3/h4-5,7-8,10-11,14-15,19H,6,9,12-13H2,1-3H3/t15-,19-/m0/s1.
What are the key properties of (3S)-3-(benzotriazol-1-yl)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one?
(3S)-3-(benzotriazol-1-yl)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 394.48 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(benzotriazol-1-yl)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 92581747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).