tert-butyl 3-[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoate

C28H34ClNO3 — CID 59299462

IUPACtert-butyl 3-[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(-c2ccc(CC3CCN(C4CCCCC4)C3=O)c(Cl)c2)c1
InChIInChI=1S/C28H34ClNO3/c1-28(2,3)33-27(32)23-9-7-8-19(16-23)20-12-13-21(25(29)18-20)17-22-14-15-30(26(22)31)24-10-5-4-6-11-24/h7-9,12-13,16,18,22,24H,4-6,10-11,14-15,17H2,1-3H3
InChIKeySETBEVUMNRMULF-UHFFFAOYSA-N
MW468.04 g/mol
LogP6.69
Rot. Bonds5

About tert-butyl 3-[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoate

tert-butyl 3-[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoate (PubChem CID 59299462) has the molecular formula C28H34ClNO3 and a molecular weight of 468.04 g/mol. Its IUPAC name is tert-butyl 3-[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoate
PubChem CID59299462
Molecular FormulaC28H34ClNO3
Molecular Weight468.04 g/mol
Exact Mass467.22
IUPAC Nametert-butyl 3-[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(-c2ccc(CC3CCN(C4CCCCC4)C3=O)c(Cl)c2)c1
InChIInChI=1S/C28H34ClNO3/c1-28(2,3)33-27(32)23-9-7-8-19(16-23)20-12-13-21(25(29)18-20)17-22-14-15-30(26(22)31)24-10-5-4-6-11-24/h7-9,12-13,16,18,22,24H,4-6,10-11,14-15,17H2,1-3H3
InChIKeySETBEVUMNRMULF-UHFFFAOYSA-N
XLogP6.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.04
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoate with MolForge

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Related Compounds

3-[[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenoxy]methyl]benzoic acid
CID 11955702
3-[[2-chloro-4-[2-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one
CID 59299338
methyl 4-[4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]-3-(trifluoromethyl)phenyl]benzoate
CID 66621699
3-[(2-chloro-4-piperidin-1-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one
CID 59299346
tert-butyl 4-[3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 66671541
1-cyclohexyl-3-[[2,6-dichloro-4-(4-methylphenyl)phenyl]methyl]pyrrolidin-2-one
CID 143568177
tert-butyl azulene-5-carboxylate
CID 67371592
3-[[4-[4-(2-aminoethoxy)-2-ethenylphenyl]-2-chlorophenyl]methyl]-1-cyclohexylpyrrolidin-2-one
CID 143225141
3-[(3-chlorophenyl)methyl]-1-cyclohexylpyrrolidin-2-one
CID 11637879
4-[3,5-dichloro-4-[[(3R)-1-(4-hydroxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid
CID 66621745
4-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperazine-1-carboxylic acid
CID 69088248
ethyl 4-[4-chloro-3-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]-2-fluorophenyl]butanoate
CID 59299438

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 3-[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoate (CID 59299462) is tert-butyl 3-[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 3-[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 3-[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoate is CC(C)(C)OC(=O)c1cccc(-c2ccc(CC3CCN(C4CCCCC4)C3=O)c(Cl)c2)c1.
What is the InChIKey of tert-butyl 3-[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoate?
The InChIKey is SETBEVUMNRMULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClNO3/c1-28(2,3)33-27(32)23-9-7-8-19(16-23)20-12-13-21(25(29)18-20)17-22-14-15-30(26(22)31)24-10-5-4-6-11-24/h7-9,12-13,16,18,22,24H,4-6,10-11,14-15,17H2,1-3H3.
What are the key properties of tert-butyl 3-[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoate?
tert-butyl 3-[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoate has a molecular weight of 468.04 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoate is sourced from PubChem (CID 59299462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).