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

C12H22N2O4 — CID 70854805

IUPAC[3-(methoxycarbonylamino)-3,5,5-trimethylcyclohexyl]carbamic acid
SMILESCOC(=O)NC1(C)CC(NC(=O)O)CC(C)(C)C1
InChIInChI=1S/C12H22N2O4/c1-11(2)5-8(13-9(15)16)6-12(3,7-11)14-10(17)18-4/h8,13H,5-7H2,1-4H3,(H,14,17)(H,15,16)
InChIKeyCCRCPTLHUOLCOP-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.95
Rot. Bonds2

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

[3-(methoxycarbonylamino)-3,5,5-trimethylcyclohexyl]carbamic acid (PubChem CID 70854805) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is [3-(methoxycarbonylamino)-3,5,5-trimethylcyclohexyl]carbamic acid.

Molecular Properties

Compound Name[3-(methoxycarbonylamino)-3,5,5-trimethylcyclohexyl]carbamic acid
PubChem CID70854805
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name[3-(methoxycarbonylamino)-3,5,5-trimethylcyclohexyl]carbamic acid
SMILESCOC(=O)NC1(C)CC(NC(=O)O)CC(C)(C)C1
InChIInChI=1S/C12H22N2O4/c1-11(2)5-8(13-9(15)16)6-12(3,7-11)14-10(17)18-4/h8,13H,5-7H2,1-4H3,(H,14,17)(H,15,16)
InChIKeyCCRCPTLHUOLCOP-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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Related Compounds

[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamic acid
CID 71201632
N-(3-acetamido-3,5,5-trimethylcyclohexyl)acetamide
CID 20647612
ethyl N-[3,3,5-trimethyl-5-(2-methylpropanoylamino)cyclohexyl]carbamate
CID 134386123
3-oxo-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoic acid
CID 103968332
[3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
CID 154014296
2-[[3-[2,3-dioxo-3-[[3,3,5-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]amino]propanoyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 20652668
ethyl N-(3-ethyl-3,5,5-trimethylcyclohexyl)carbamate
CID 177172278
2,3-dimethyl-4-oxo-4-[(3,3,5,5-tetramethylcyclohexyl)amino]butanoic acid
CID 103499115
N-(3,3,5,5-tetramethylcyclohexyl)cyclopropanecarboxamide
CID 112568442
methyl N-[[5-[2-(methoxycarbonylamino)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methyl]carbamate
CID 118911971
[(3S)-3-methyl-3-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid
CID 122514592
2-methyl-3-[(3,3,5,5-tetramethylcyclohexyl)carbamoylamino]propanoic acid
CID 103968092

Frequently Asked Questions

What is the IUPAC name of [3-(methoxycarbonylamino)-3,5,5-trimethylcyclohexyl]carbamic acid?
The IUPAC name of [3-(methoxycarbonylamino)-3,5,5-trimethylcyclohexyl]carbamic acid (CID 70854805) is [3-(methoxycarbonylamino)-3,5,5-trimethylcyclohexyl]carbamic acid.
What is the SMILES notation for [3-(methoxycarbonylamino)-3,5,5-trimethylcyclohexyl]carbamic acid?
The canonical SMILES for [3-(methoxycarbonylamino)-3,5,5-trimethylcyclohexyl]carbamic acid is COC(=O)NC1(C)CC(NC(=O)O)CC(C)(C)C1.
What is the InChIKey of [3-(methoxycarbonylamino)-3,5,5-trimethylcyclohexyl]carbamic acid?
The InChIKey is CCRCPTLHUOLCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-11(2)5-8(13-9(15)16)6-12(3,7-11)14-10(17)18-4/h8,13H,5-7H2,1-4H3,(H,14,17)(H,15,16).
What are the key properties of [3-(methoxycarbonylamino)-3,5,5-trimethylcyclohexyl]carbamic acid?
[3-(methoxycarbonylamino)-3,5,5-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 [3-(methoxycarbonylamino)-3,5,5-trimethylcyclohexyl]carbamic acid is sourced from PubChem (CID 70854805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).