1-[4-[(2S)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone

C23H27N3O4 — CID 86876183

IUPAC1-[4-[(2S)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone
SMILESCc1ccccc1CC(=O)N1CCN(C(=O)[C@@H]2CCCN2C(=O)c2ccco2)CC1
InChIInChI=1S/C23H27N3O4/c1-17-6-2-3-7-18(17)16-21(27)24-11-13-25(14-12-24)22(28)19-8-4-10-26(19)23(29)20-9-5-15-30-20/h2-3,5-7,9,15,19H,4,8,10-14,16H2,1H3/t19-/m0/s1
InChIKeyMIPOMGWPKRKONA-IBGZPJMESA-N
MW409.49 g/mol
LogP2.11
Rot. Bonds4

About 1-[4-[(2S)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone

1-[4-[(2S)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone (PubChem CID 86876183) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-[4-[(2S)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[(2S)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone
PubChem CID86876183
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name1-[4-[(2S)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone
SMILESCc1ccccc1CC(=O)N1CCN(C(=O)[C@@H]2CCCN2C(=O)c2ccco2)CC1
InChIInChI=1S/C23H27N3O4/c1-17-6-2-3-7-18(17)16-21(27)24-11-13-25(14-12-24)22(28)19-8-4-10-26(19)23(29)20-9-5-15-30-20/h2-3,5-7,9,15,19H,4,8,10-14,16H2,1H3/t19-/m0/s1
InChIKeyMIPOMGWPKRKONA-IBGZPJMESA-N
XLogP2.11
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-benzylpiperazin-1-yl)-[1-(furan-2-carbonyl)piperidin-2-yl]methanone
CID 55973734
1-[2-[4-[1-(furan-2-carbonyl)piperidine-2-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55981303
[1-(furan-2-carbonyl)pyrrolidin-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 51263192
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[(2R)-1-(furan-2-carbonyl)pyrrolidin-2-yl]methanone
CID 100850284
[1-(furan-2-carbonyl)piperidin-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 55975025
tert-butyl 4-[1-(furan-2-carbonyl)piperidine-2-carbonyl]piperazine-1-carboxylate
CID 55975170
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[1-(furan-2-carbonyl)pyrrolidin-2-yl]methanone
CID 55460818
(2R)-N-(furan-2-ylmethyl)-1-[2-(2-methylphenyl)acetyl]pyrrolidine-2-carboxamide
CID 95148543
3-[4-[1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-1-phenylpyrrolidin-2-one
CID 86942785
[1-(furan-2-carbonyl)pyrrolidin-2-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 55433116
2-azaspiro[4.5]decan-2-yl-[(2S)-1-(furan-2-carbonyl)pyrrolidin-2-yl]methanone
CID 71929615
[1-(furan-2-carbonyl)pyrrolidin-2-yl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 55599794

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone?
The IUPAC name of 1-[4-[(2S)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone (CID 86876183) is 1-[4-[(2S)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone.
What is the SMILES notation for 1-[4-[(2S)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone?
The canonical SMILES for 1-[4-[(2S)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone is Cc1ccccc1CC(=O)N1CCN(C(=O)[C@@H]2CCCN2C(=O)c2ccco2)CC1.
What is the InChIKey of 1-[4-[(2S)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone?
The InChIKey is MIPOMGWPKRKONA-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27N3O4/c1-17-6-2-3-7-18(17)16-21(27)24-11-13-25(14-12-24)22(28)19-8-4-10-26(19)23(29)20-9-5-15-30-20/h2-3,5-7,9,15,19H,4,8,10-14,16H2,1H3/t19-/m0/s1.
What are the key properties of 1-[4-[(2S)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone?
1-[4-[(2S)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone has a molecular weight of 409.49 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone is sourced from PubChem (CID 86876183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).