2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid

C13H23NO5 — CID 86722962

IUPAC2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
SMILESCC(C)(C)OC(=O)NC1CCC(O)(CC(=O)O)CC1
InChIInChI=1S/C13H23NO5/c1-12(2,3)19-11(17)14-9-4-6-13(18,7-5-9)8-10(15)16/h9,18H,4-8H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyHHVKBGRHTSCTJT-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.66
Rot. Bonds3

About 2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid

2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid (PubChem CID 86722962) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
PubChem CID86722962
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
SMILESCC(C)(C)OC(=O)NC1CCC(O)(CC(=O)O)CC1
InChIInChI=1S/C13H23NO5/c1-12(2,3)19-11(17)14-9-4-6-13(18,7-5-9)8-10(15)16/h9,18H,4-8H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyHHVKBGRHTSCTJT-UHFFFAOYSA-N
XLogP1.66
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-hydroxy-4-(iodomethyl)cyclohexyl]carbamate
CID 134289716
tert-butyl N-[4-(4-amino-1-hydroxycyclohexyl)-4-hydroxycyclohexyl]carbamate
CID 174975403
tert-butyl N-(4-amino-4-prop-2-enylcyclohexyl)carbamate
CID 172506424
tert-butyl N-(4-hydroxy-4-phenylcyclohexyl)carbamate
CID 142554256
tert-butyl N-(2-oxospiro[3.5]nonan-7-yl)carbamate
CID 130068094
tert-butyl N-[(1R)-3,3-difluorocyclopentyl]carbamate
CID 58484972
tert-butyl N-[4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-4-hydroxycyclohexyl]carbamate
CID 125453081
tert-butyl N-[4-[(1-methylcyclopropyl)methylamino]cyclohexyl]carbamate
CID 103948953
tert-butyl N-(2-aminospiro[3.5]nonan-7-yl)carbamate;hydrochloride
CID 155895653
tert-butyl N-[4-fluoro-4-(2-oxoethylcarbamoyl)cyclohexyl]carbamate
CID 153459245
tert-butyl N-[(4,4-dimethylcyclohexyl)amino]carbamate
CID 90065651
tert-butyl N-[4-[(3,3-dimethylcyclopentyl)amino]cyclohexyl]carbamate
CID 103949188

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid (CID 86722962) is 2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid is CC(C)(C)OC(=O)NC1CCC(O)(CC(=O)O)CC1.
What is the InChIKey of 2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid?
The InChIKey is HHVKBGRHTSCTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5/c1-12(2,3)19-11(17)14-9-4-6-13(18,7-5-9)8-10(15)16/h9,18H,4-8H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid?
2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid has a molecular weight of 273.33 g/mol, XLogP of 1.66, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid is sourced from PubChem (CID 86722962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).