(4S,5S)-4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one

C28H33N3O4 — CID 30520323

IUPAC(4S,5S)-4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one
SMILESCCCCN1C(=O)C[C@H](C(=O)N2CCC(c3nc4ccccc4o3)CC2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C28H33N3O4/c1-3-4-15-31-25(32)18-22(26(31)19-9-11-21(34-2)12-10-19)28(33)30-16-13-20(14-17-30)27-29-23-7-5-6-8-24(23)35-27/h5-12,20,22,26H,3-4,13-18H2,1-2H3/t22-,26+/m0/s1
InChIKeyJPURNMMVGMCNCM-BKMJKUGQSA-N
MW475.59 g/mol
LogP4.93
Rot. Bonds7

About (4S,5S)-4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one

(4S,5S)-4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one (PubChem CID 30520323) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is (4S,5S)-4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one
PubChem CID30520323
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Name(4S,5S)-4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one
SMILESCCCCN1C(=O)C[C@H](C(=O)N2CCC(c3nc4ccccc4o3)CC2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C28H33N3O4/c1-3-4-15-31-25(32)18-22(26(31)19-9-11-21(34-2)12-10-19)28(33)30-16-13-20(14-17-30)27-29-23-7-5-6-8-24(23)35-27/h5-12,20,22,26H,3-4,13-18H2,1-2H3/t22-,26+/m0/s1
InChIKeyJPURNMMVGMCNCM-BKMJKUGQSA-N
XLogP4.93
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,5R)-4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one
CID 30520320
1-butyl-4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-5-(4-methoxyphenyl)pyrrolidin-2-one
CID 55902291
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one;hydrochloride
CID 119409881
(4R,5R)-1-butyl-5-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 30890050
1-butyl-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]-5-(4-methoxyphenyl)pyrrolidin-2-one
CID 55644287
1-butyl-4-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)pyrrolidin-2-one
CID 119414839
(4S,5S)-1-butyl-5-(4-methoxyphenyl)-4-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 39951642
(5S,6S)-1-butyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-methoxyphenyl)piperidin-2-one
CID 51931364
(2S,3R)-1-butyl-2-(4-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 51982983
(2S,3S)-1-butyl-2-(4-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 51982985
1-butyl-N-ethoxy-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43048037
1-butyl-N-ethyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51180359

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of (4S,5S)-4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one (CID 30520323) is (4S,5S)-4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S,5S)-4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S,5S)-4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one is CCCCN1C(=O)C[C@H](C(=O)N2CCC(c3nc4ccccc4o3)CC2)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of (4S,5S)-4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is JPURNMMVGMCNCM-BKMJKUGQSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-3-4-15-31-25(32)18-22(26(31)19-9-11-21(34-2)12-10-19)28(33)30-16-13-20(14-17-30)27-29-23-7-5-6-8-24(23)35-27/h5-12,20,22,26H,3-4,13-18H2,1-2H3/t22-,26+/m0/s1.
What are the key properties of (4S,5S)-4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one?
(4S,5S)-4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 475.59 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 30520323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).