3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxocyclohexane-1-carboxylic acid

C12H19NO5 — CID 175562199

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxocyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CC(C(=O)O)CCC1=O
InChIInChI=1S/C12H19NO5/c1-12(2,3)18-11(17)13-8-6-7(10(15)16)4-5-9(8)14/h7-8H,4-6H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyUVYSXUUTWUSRMD-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.33
Rot. Bonds2

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxocyclohexane-1-carboxylic acid

3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxocyclohexane-1-carboxylic acid (PubChem CID 175562199) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxocyclohexane-1-carboxylic acid
PubChem CID175562199
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxocyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CC(C(=O)O)CCC1=O
InChIInChI=1S/C12H19NO5/c1-12(2,3)18-11(17)13-8-6-7(10(15)16)4-5-9(8)14/h7-8H,4-6H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyUVYSXUUTWUSRMD-UHFFFAOYSA-N
XLogP1.33
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxocyclopentane-1-carboxylic acid
CID 117272613
tert-butyl N-[(1R,7S,8S)-7-methyl-2-oxo-8-phenylcyclononyl]carbamate
CID 163974164
tert-butyl N-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)carbamate
CID 19995537
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 83919551
trans-(3S,4S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 70039647
tert-butyl N-[(4S)-1,1,3-trioxothian-4-yl]carbamate
CID 11807521
tert-butyl N-[(6S)-6-methyl-2-oxopiperidin-3-yl]carbamate
CID 155351163
tert-butyl N-[(1R)-2-oxocyclopent-3-en-1-yl]carbamate
CID 100954112
(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;hydrochloride
CID 158831950
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid
CID 10779565
(1S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 59781617

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxocyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxocyclohexane-1-carboxylic acid (CID 175562199) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxocyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)NC1CC(C(=O)O)CCC1=O.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxocyclohexane-1-carboxylic acid?
The InChIKey is UVYSXUUTWUSRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-12(2,3)18-11(17)13-8-6-7(10(15)16)4-5-9(8)14/h7-8H,4-6H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxocyclohexane-1-carboxylic acid?
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxocyclohexane-1-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 175562199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).