cis-(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid

C12H21NO4 — CID 2755995

IUPACcis-(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-9-6-4-5-8(7-9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t8-,9+/m0/s1
InChIKeyJSGHMGKJNZTKGF-DTWKUNHWSA-N
MW243.30 g/mol
LogP2.15
Rot. Bonds2

About cis-(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid

cis-(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid (PubChem CID 2755995) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
PubChem CID2755995
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namecis-(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-9-6-4-5-8(7-9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t8-,9+/m0/s1
InChIKeyJSGHMGKJNZTKGF-DTWKUNHWSA-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 cis-(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid (CID 2755995) is cis-(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)N[C@@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of cis-(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The InChIKey is JSGHMGKJNZTKGF-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-9-6-4-5-8(7-9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t8-,9+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
cis-(1S,3R)-3-[(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 cis-(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 2755995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).