2-[4-[(4-chlorophenyl)methoxy]-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methyl]phenyl]acetic acid

C26H31ClN2O6 — CID 68876222

IUPAC2-[4-[(4-chlorophenyl)methoxy]-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methyl]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)NC1CCCN(Cc2cc(CC(=O)O)ccc2OCc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C26H31ClN2O6/c1-26(2,3)35-25(33)28-21-5-4-12-29(24(21)32)15-19-13-18(14-23(30)31)8-11-22(19)34-16-17-6-9-20(27)10-7-17/h6-11,13,21H,4-5,12,14-16H2,1-3H3,(H,28,33)(H,30,31)
InChIKeyLEZPHZPZYKCIQV-UHFFFAOYSA-N
MW503.00 g/mol
LogP4.56
Rot. Bonds8

About 2-[4-[(4-chlorophenyl)methoxy]-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methyl]phenyl]acetic acid

2-[4-[(4-chlorophenyl)methoxy]-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methyl]phenyl]acetic acid (PubChem CID 68876222) has the molecular formula C26H31ClN2O6 and a molecular weight of 503.00 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methoxy]-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methoxy]-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methyl]phenyl]acetic acid
PubChem CID68876222
Molecular FormulaC26H31ClN2O6
Molecular Weight503.00 g/mol
Exact Mass502.19
IUPAC Name2-[4-[(4-chlorophenyl)methoxy]-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methyl]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)NC1CCCN(Cc2cc(CC(=O)O)ccc2OCc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C26H31ClN2O6/c1-26(2,3)35-25(33)28-21-5-4-12-29(24(21)32)15-19-13-18(14-23(30)31)8-11-22(19)34-16-17-6-9-20(27)10-7-17/h6-11,13,21H,4-5,12,14-16H2,1-3H3,(H,28,33)(H,30,31)
InChIKeyLEZPHZPZYKCIQV-UHFFFAOYSA-N
XLogP4.56
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.00
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(4-chlorophenyl)methoxy]-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methyl]phenyl]acetic acid with MolForge

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Related Compounds

2-[4-[(4-chlorophenyl)methoxy]-3-[[(4Z,7S)-7-[(4-methylphenyl)sulfonylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]methyl]phenyl]acetic acid
CID 71154001
tert-butyl N-[[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-yl]methyl]carbamate
CID 91177004
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid
CID 10779565
tert-butyl N-[(3S)-1-[(1-chloro-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate
CID 54569475
4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid
CID 23145918
tert-butyl N-[(3S)-2-oxo-1-phenylmethoxyazepan-3-yl]carbamate
CID 165341882
methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]acetate
CID 68844211
tert-butyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 56630789
tert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 22946050
tert-butyl N-[(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate
CID 70070961
2-[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]acetic acid
CID 82051602
2-[4-[(4-chlorophenyl)methoxy]-3-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid
CID 68843097

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methoxy]-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(4-chlorophenyl)methoxy]-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methyl]phenyl]acetic acid (CID 68876222) is 2-[4-[(4-chlorophenyl)methoxy]-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methoxy]-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methoxy]-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methyl]phenyl]acetic acid is CC(C)(C)OC(=O)NC1CCCN(Cc2cc(CC(=O)O)ccc2OCc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methoxy]-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methyl]phenyl]acetic acid?
The InChIKey is LEZPHZPZYKCIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O6/c1-26(2,3)35-25(33)28-21-5-4-12-29(24(21)32)15-19-13-18(14-23(30)31)8-11-22(19)34-16-17-6-9-20(27)10-7-17/h6-11,13,21H,4-5,12,14-16H2,1-3H3,(H,28,33)(H,30,31).
What are the key properties of 2-[4-[(4-chlorophenyl)methoxy]-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methyl]phenyl]acetic acid?
2-[4-[(4-chlorophenyl)methoxy]-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methyl]phenyl]acetic acid has a molecular weight of 503.00 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methoxy]-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methyl]phenyl]acetic acid is sourced from PubChem (CID 68876222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).