3-[3-[3-(3-methoxyphenyl)-2-oxoimidazolidin-1-yl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

C27H33N3O6 — CID 176684642

IUPAC3-[3-[3-(3-methoxyphenyl)-2-oxoimidazolidin-1-yl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCOc1cccc(N2CCN(c3cccc(C4CN(C(=O)OC(C)(C)C)CCC4C(=O)O)c3)C2=O)c1
InChIInChI=1S/C27H33N3O6/c1-27(2,3)36-26(34)28-12-11-22(24(31)32)23(17-28)18-7-5-8-19(15-18)29-13-14-30(25(29)33)20-9-6-10-21(16-20)35-4/h5-10,15-16,22-23H,11-14,17H2,1-4H3,(H,31,32)
InChIKeyCPRWWLKGICWYMU-UHFFFAOYSA-N
MW495.58 g/mol
LogP4.57
Rot. Bonds5

About 3-[3-[3-(3-methoxyphenyl)-2-oxoimidazolidin-1-yl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

3-[3-[3-(3-methoxyphenyl)-2-oxoimidazolidin-1-yl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (PubChem CID 176684642) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is 3-[3-[3-(3-methoxyphenyl)-2-oxoimidazolidin-1-yl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[3-[3-(3-methoxyphenyl)-2-oxoimidazolidin-1-yl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
PubChem CID176684642
Molecular FormulaC27H33N3O6
Molecular Weight495.58 g/mol
Exact Mass495.24
IUPAC Name3-[3-[3-(3-methoxyphenyl)-2-oxoimidazolidin-1-yl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCOc1cccc(N2CCN(c3cccc(C4CN(C(=O)OC(C)(C)C)CCC4C(=O)O)c3)C2=O)c1
InChIInChI=1S/C27H33N3O6/c1-27(2,3)36-26(34)28-12-11-22(24(31)32)23(17-28)18-7-5-8-19(15-18)29-13-14-30(25(29)33)20-9-6-10-21(16-20)35-4/h5-10,15-16,22-23H,11-14,17H2,1-4H3,(H,31,32)
InChIKeyCPRWWLKGICWYMU-UHFFFAOYSA-N
XLogP4.57
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-[3-(3-methoxyphenyl)-2-oxoimidazolidin-1-yl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

tert-butyl (3S,4S)-4-amino-3-(3-methoxyphenyl)piperidine-1-carboxylate
CID 99943446
1-O-tert-butyl 4-O-ethyl 3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]piperidine-1,4-dicarboxylate
CID 176684694
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-(prop-2-ynylamino)phenyl]piperidine-4-carboxylic acid
CID 176684740
(3R,4S)-4-(3-iodophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 46839584
4-[(3-methoxyphenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;hydrochloride
CID 76853997
tert-butyl 4-[1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 42651559
tert-butyl 4-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 29132211
(3R,4S)-4-(3-methoxy-5-phenylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 58005841
(3S,4R)-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762175
3-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 59830093
tert-butyl (4S)-4-(3-methoxyphenyl)-3-oxopiperidine-1-carboxylate
CID 95566665
tert-butyl 3-(3-methoxyphenyl)azetidine-1-carboxylate
CID 171716686

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(3-methoxyphenyl)-2-oxoimidazolidin-1-yl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 3-[3-[3-(3-methoxyphenyl)-2-oxoimidazolidin-1-yl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (CID 176684642) is 3-[3-[3-(3-methoxyphenyl)-2-oxoimidazolidin-1-yl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 3-[3-[3-(3-methoxyphenyl)-2-oxoimidazolidin-1-yl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 3-[3-[3-(3-methoxyphenyl)-2-oxoimidazolidin-1-yl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is COc1cccc(N2CCN(c3cccc(C4CN(C(=O)OC(C)(C)C)CCC4C(=O)O)c3)C2=O)c1.
What is the InChIKey of 3-[3-[3-(3-methoxyphenyl)-2-oxoimidazolidin-1-yl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The InChIKey is CPRWWLKGICWYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O6/c1-27(2,3)36-26(34)28-12-11-22(24(31)32)23(17-28)18-7-5-8-19(15-18)29-13-14-30(25(29)33)20-9-6-10-21(16-20)35-4/h5-10,15-16,22-23H,11-14,17H2,1-4H3,(H,31,32).
What are the key properties of 3-[3-[3-(3-methoxyphenyl)-2-oxoimidazolidin-1-yl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
3-[3-[3-(3-methoxyphenyl)-2-oxoimidazolidin-1-yl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid has a molecular weight of 495.58 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(3-methoxyphenyl)-2-oxoimidazolidin-1-yl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 176684642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).