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

C12H21NO4 — CID 2755996

IUPAC4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@@H](C(=O)O)CC1
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t8-,9+
InChIKeyKXMRDHPZQHAXML-DTORHVGOSA-N
MW243.30 g/mol
LogP2.15
Rot. Bonds2

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

4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid (PubChem CID 2755996) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
PubChem CID2755996
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@@H](C(=O)O)CC1
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t8-,9+
InChIKeyKXMRDHPZQHAXML-DTORHVGOSA-N
XLogP2.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid (CID 2755996) is 4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CC[C@@H](C(=O)O)CC1.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The InChIKey is KXMRDHPZQHAXML-DTORHVGOSA-N. The full InChI is InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t8-,9+.
What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid has a molecular weight of 243.30 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 2755996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).