(1S)-3-[(2-methylpropan-2-yl)oxycarbonylimino]cyclohexane-1-carboxylic acid

C12H19NO4 — CID 158905559

IUPAC(1S)-3-[(2-methylpropan-2-yl)oxycarbonylimino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N=C1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-9-6-4-5-8(7-9)10(14)15/h8H,4-7H2,1-3H3,(H,14,15)/t8-/m0/s1
InChIKeyJFZPTGKTSOYRPI-QMMMGPOBSA-N
MW241.29 g/mol
LogP2.64
Rot. Bonds1

About (1S)-3-[(2-methylpropan-2-yl)oxycarbonylimino]cyclohexane-1-carboxylic acid

(1S)-3-[(2-methylpropan-2-yl)oxycarbonylimino]cyclohexane-1-carboxylic acid (PubChem CID 158905559) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (1S)-3-[(2-methylpropan-2-yl)oxycarbonylimino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-3-[(2-methylpropan-2-yl)oxycarbonylimino]cyclohexane-1-carboxylic acid
PubChem CID158905559
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(1S)-3-[(2-methylpropan-2-yl)oxycarbonylimino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N=C1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-9-6-4-5-8(7-9)10(14)15/h8H,4-7H2,1-3H3,(H,14,15)/t8-/m0/s1
InChIKeyJFZPTGKTSOYRPI-QMMMGPOBSA-N
XLogP2.64
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-Isobutyliminocyclohexanecarboxylic acid
CID 129811907
3,5-Dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid
CID 90705597
5-Methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid
CID 91095338
3-Cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid
CID 91315120
Methyl 7-hydroxy-3,4,5,6-tetramethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoate
CID 123928800
2-[(1S,3E)-3-[(2-methylpropan-2-yl)oxycarbonylimino]cyclohexyl]acetic acid
CID 141931327
ethane;(4E)-4-ethoxycarbonylimino-3-ethyloctanoic acid
CID 143779592
4-[(2-Methylpropan-2-yl)oxycarbonylimino]cyclohexane-1-carboxylic acid
CID 144740521
(1R)-3-[(2-methylpropan-2-yl)oxycarbonylimino]cyclopentane-1-carboxylic acid
CID 163972747
4-[(2-Methylpropan-2-yl)oxycarbonyliminomethyl]cyclohexane-1-carboxylic acid
CID 173877208
(3S)-3-cyclohexyl-3-(1-methylcyclopropyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid
CID 173922036
(1S)-3-[(2-methylpropan-2-yl)oxycarbonylimino]cyclopentane-1-carboxylic acid
CID 173968410

Frequently Asked Questions

What is the IUPAC name of (1S)-3-[(2-methylpropan-2-yl)oxycarbonylimino]cyclohexane-1-carboxylic acid?
The IUPAC name of (1S)-3-[(2-methylpropan-2-yl)oxycarbonylimino]cyclohexane-1-carboxylic acid (CID 158905559) is (1S)-3-[(2-methylpropan-2-yl)oxycarbonylimino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S)-3-[(2-methylpropan-2-yl)oxycarbonylimino]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1S)-3-[(2-methylpropan-2-yl)oxycarbonylimino]cyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)N=C1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (1S)-3-[(2-methylpropan-2-yl)oxycarbonylimino]cyclohexane-1-carboxylic acid?
The InChIKey is JFZPTGKTSOYRPI-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-9-6-4-5-8(7-9)10(14)15/h8H,4-7H2,1-3H3,(H,14,15)/t8-/m0/s1.
What are the key properties of (1S)-3-[(2-methylpropan-2-yl)oxycarbonylimino]cyclohexane-1-carboxylic acid?
(1S)-3-[(2-methylpropan-2-yl)oxycarbonylimino]cyclohexane-1-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-[(2-methylpropan-2-yl)oxycarbonylimino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 158905559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).