[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamic acid

C12H22N2O4 — CID 71201632

IUPAC[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamic acid
SMILESCOC(=O)NC1CC(C)(C)CC(C)(NC(=O)O)C1
InChIInChI=1S/C12H22N2O4/c1-11(2)5-8(13-10(17)18-4)6-12(3,7-11)14-9(15)16/h8,14H,5-7H2,1-4H3,(H,13,17)(H,15,16)
InChIKeyKTVGGFSCLPLTSK-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.95
Rot. Bonds2

About [5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamic acid

[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamic acid (PubChem CID 71201632) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is [5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamic acid.

Molecular Properties

Compound Name[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamic acid
PubChem CID71201632
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamic acid
SMILESCOC(=O)NC1CC(C)(C)CC(C)(NC(=O)O)C1
InChIInChI=1S/C12H22N2O4/c1-11(2)5-8(13-10(17)18-4)6-12(3,7-11)14-9(15)16/h8,14H,5-7H2,1-4H3,(H,13,17)(H,15,16)
InChIKeyKTVGGFSCLPLTSK-UHFFFAOYSA-N
XLogP1.95
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamic acid?
The IUPAC name of [5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamic acid (CID 71201632) is [5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamic acid.
What is the SMILES notation for [5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamic acid?
The canonical SMILES for [5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamic acid is COC(=O)NC1CC(C)(C)CC(C)(NC(=O)O)C1.
What is the InChIKey of [5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamic acid?
The InChIKey is KTVGGFSCLPLTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-11(2)5-8(13-10(17)18-4)6-12(3,7-11)14-9(15)16/h8,14H,5-7H2,1-4H3,(H,13,17)(H,15,16).
What are the key properties of [5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamic acid?
[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamic acid has a molecular weight of 258.32 g/mol, XLogP of 1.95, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamic acid is sourced from PubChem (CID 71201632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).