2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxocyclohexane-1-carboxylic acid

C12H19NO5 — CID 71432923

IUPAC2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxocyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C1(C(=O)O)CCC(=O)CC1N
InChIInChI=1S/C12H19NO5/c1-11(2,3)18-10(17)12(9(15)16)5-4-7(14)6-8(12)13/h8H,4-6,13H2,1-3H3,(H,15,16)
InChIKeyRUXIPRNXCUSURX-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.48
Rot. Bonds2

About 2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxocyclohexane-1-carboxylic acid

2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxocyclohexane-1-carboxylic acid (PubChem CID 71432923) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxocyclohexane-1-carboxylic acid
PubChem CID71432923
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxocyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C1(C(=O)O)CCC(=O)CC1N
InChIInChI=1S/C12H19NO5/c1-11(2,3)18-10(17)12(9(15)16)5-4-7(14)6-8(12)13/h8H,4-6,13H2,1-3H3,(H,15,16)
InChIKeyRUXIPRNXCUSURX-UHFFFAOYSA-N
XLogP0.48
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,2R)-2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxocyclohexane-1-carboxylic acid
CID 97170784
trans-(1S,2R)-2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 54758925
(1R,2S)-1-amino-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 124671777
ditert-butyl 2-ethylcyclobutane-1,1-dicarboxylate
CID 175257362
1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroindene-2-carboxylic acid
CID 118703190
tert-butyl 1-methoxycyclopropane-1-carboxylate
CID 156662901
diethyl 4-oxo-2-phenylcyclohexane-1,1-dicarboxylate
CID 10757908
trans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate
CID 102122342
trans-tert-butyl (1S,2R)-1,2-diaminocyclopentane-1-carboxylate
CID 68828762
4-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 23149699
tert-butyl N-methyl-N-(1-methyl-4-oxocyclohexyl)carbamate
CID 155896883
tert-butyl 1-acetyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate
CID 101184936

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxocyclohexane-1-carboxylic acid?
The IUPAC name of 2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxocyclohexane-1-carboxylic acid (CID 71432923) is 2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for 2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxocyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)C1(C(=O)O)CCC(=O)CC1N.
What is the InChIKey of 2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxocyclohexane-1-carboxylic acid?
The InChIKey is RUXIPRNXCUSURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-11(2,3)18-10(17)12(9(15)16)5-4-7(14)6-8(12)13/h8H,4-6,13H2,1-3H3,(H,15,16).
What are the key properties of 2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxocyclohexane-1-carboxylic acid?
2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxocyclohexane-1-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 71432923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).