3-[[4-(2-chlorophenyl)phenyl]methyl]-1-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid

C24H28ClNO5 — CID 134185538

IUPAC3-[[4-(2-chlorophenyl)phenyl]methyl]-1-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(Cc2ccc(-c3ccccc3Cl)cc2)CC(CO)(C(=O)O)C1
InChIInChI=1S/C24H28ClNO5/c1-22(2,3)31-21(30)26-24(13-23(14-24,15-27)20(28)29)12-16-8-10-17(11-9-16)18-6-4-5-7-19(18)25/h4-11,27H,12-15H2,1-3H3,(H,26,30)(H,28,29)
InChIKeyNRXCJWRUBHHRJX-UHFFFAOYSA-N
MW445.94 g/mol
LogP4.67
Rot. Bonds6

About 3-[[4-(2-chlorophenyl)phenyl]methyl]-1-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid

3-[[4-(2-chlorophenyl)phenyl]methyl]-1-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid (PubChem CID 134185538) has the molecular formula C24H28ClNO5 and a molecular weight of 445.94 g/mol. Its IUPAC name is 3-[[4-(2-chlorophenyl)phenyl]methyl]-1-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(2-chlorophenyl)phenyl]methyl]-1-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
PubChem CID134185538
Molecular FormulaC24H28ClNO5
Molecular Weight445.94 g/mol
Exact Mass445.17
IUPAC Name3-[[4-(2-chlorophenyl)phenyl]methyl]-1-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(Cc2ccc(-c3ccccc3Cl)cc2)CC(CO)(C(=O)O)C1
InChIInChI=1S/C24H28ClNO5/c1-22(2,3)31-21(30)26-24(13-23(14-24,15-27)20(28)29)12-16-8-10-17(11-9-16)18-6-4-5-7-19(18)25/h4-11,27H,12-15H2,1-3H3,(H,26,30)(H,28,29)
InChIKeyNRXCJWRUBHHRJX-UHFFFAOYSA-N
XLogP4.67
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.94
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[4-(2-chlorophenyl)phenyl]methyl]-1-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid
CID 154499539
tert-butyl N-[(3R,5S)-5-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 122515117
tert-butyl N-[1-(phenylmethoxymethyl)cyclopropyl]carbamate
CID 10934734
tert-butyl N-[1-(2-phenylmethoxyethyl)cyclopropyl]carbamate
CID 118177257
N-tert-butyl-4-(2-chlorophenyl)benzamide
CID 174761661
trans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009512
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009514
tert-butyl N-[1-[(2-phenylethylamino)methyl]cyclobutyl]carbamate
CID 104872135
tert-butyl N-[1-(2-chlorophenyl)-2,3-dihydroxycyclopentyl]carbamate
CID 139573264
tert-butyl N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate
CID 11529658
2-[4-(2-chlorophenyl)phenyl]-N-hydroxyacetamide
CID 53315904
tert-butyl N-[(3S,4R)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 67248898

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-chlorophenyl)phenyl]methyl]-1-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[4-(2-chlorophenyl)phenyl]methyl]-1-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid (CID 134185538) is 3-[[4-(2-chlorophenyl)phenyl]methyl]-1-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[4-(2-chlorophenyl)phenyl]methyl]-1-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[4-(2-chlorophenyl)phenyl]methyl]-1-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid is CC(C)(C)OC(=O)NC1(Cc2ccc(-c3ccccc3Cl)cc2)CC(CO)(C(=O)O)C1.
What is the InChIKey of 3-[[4-(2-chlorophenyl)phenyl]methyl]-1-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid?
The InChIKey is NRXCJWRUBHHRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO5/c1-22(2,3)31-21(30)26-24(13-23(14-24,15-27)20(28)29)12-16-8-10-17(11-9-16)18-6-4-5-7-19(18)25/h4-11,27H,12-15H2,1-3H3,(H,26,30)(H,28,29).
What are the key properties of 3-[[4-(2-chlorophenyl)phenyl]methyl]-1-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid?
3-[[4-(2-chlorophenyl)phenyl]methyl]-1-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid has a molecular weight of 445.94 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-chlorophenyl)phenyl]methyl]-1-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 134185538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).