[(4-ethoxycarbonyl-4-ethylcyclohexyl)amino]carbamic acid

C12H22N2O4 — CID 118383258

IUPAC[(4-ethoxycarbonyl-4-ethylcyclohexyl)amino]carbamic acid
SMILESCCOC(=O)C1(CC)CCC(NNC(=O)O)CC1
InChIInChI=1S/C12H22N2O4/c1-3-12(10(15)18-4-2)7-5-9(6-8-12)13-14-11(16)17/h9,13-14H,3-8H2,1-2H3,(H,16,17)
InChIKeyQUYXZQINGSXERL-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.66
Rot. Bonds5

About [(4-ethoxycarbonyl-4-ethylcyclohexyl)amino]carbamic acid

[(4-ethoxycarbonyl-4-ethylcyclohexyl)amino]carbamic acid (PubChem CID 118383258) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is [(4-ethoxycarbonyl-4-ethylcyclohexyl)amino]carbamic acid.

Molecular Properties

Compound Name[(4-ethoxycarbonyl-4-ethylcyclohexyl)amino]carbamic acid
PubChem CID118383258
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name[(4-ethoxycarbonyl-4-ethylcyclohexyl)amino]carbamic acid
SMILESCCOC(=O)C1(CC)CCC(NNC(=O)O)CC1
InChIInChI=1S/C12H22N2O4/c1-3-12(10(15)18-4-2)7-5-9(6-8-12)13-14-11(16)17/h9,13-14H,3-8H2,1-2H3,(H,16,17)
InChIKeyQUYXZQINGSXERL-UHFFFAOYSA-N
XLogP1.66
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-ethyl-4-hydroxycyclohexane-1-carboxylate
CID 58597127
ethyl 1-ethyl-4-methylcyclohexane-1-carboxylate;(1-ethyl-4-methylcyclohexyl)methanol;methane
CID 161492948
ethyl 4-ethylpiperidin-1-ium-4-carboxylate
CID 86307047
[(4-butoxycyclohexyl)amino]carbamic acid
CID 150311178
ethyl 4-(benzylamino)-1-methylcyclohexane-1-carboxylate
CID 118993829
iodomethyl 1-ethylcyclopropane-1-carboxylate
CID 139604920
ethyl 1-ethyl-3,3-dimethoxycyclobutane-1-carboxylate
CID 170334363
N-cyclohexylcyclohexanamine;1-ethoxycarbonylcyclopropane-1-carboxylic acid
CID 174978699
ethyl 1-(cyclopentylamino)cyclobutane-1-carboxylate
CID 62389815
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
ethyl 1-ethyl-4-(2-hydroxy-1,3,8-triazaspiro[4.5]decan-3-yl)cyclohexane-1-carboxylate
CID 134351001
ethyl 1-cyclobutyl-4-(2-phenylethyl)piperidine-4-carboxylate
CID 26333828

Frequently Asked Questions

What is the IUPAC name of [(4-ethoxycarbonyl-4-ethylcyclohexyl)amino]carbamic acid?
The IUPAC name of [(4-ethoxycarbonyl-4-ethylcyclohexyl)amino]carbamic acid (CID 118383258) is [(4-ethoxycarbonyl-4-ethylcyclohexyl)amino]carbamic acid.
What is the SMILES notation for [(4-ethoxycarbonyl-4-ethylcyclohexyl)amino]carbamic acid?
The canonical SMILES for [(4-ethoxycarbonyl-4-ethylcyclohexyl)amino]carbamic acid is CCOC(=O)C1(CC)CCC(NNC(=O)O)CC1.
What is the InChIKey of [(4-ethoxycarbonyl-4-ethylcyclohexyl)amino]carbamic acid?
The InChIKey is QUYXZQINGSXERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-3-12(10(15)18-4-2)7-5-9(6-8-12)13-14-11(16)17/h9,13-14H,3-8H2,1-2H3,(H,16,17).
What are the key properties of [(4-ethoxycarbonyl-4-ethylcyclohexyl)amino]carbamic acid?
[(4-ethoxycarbonyl-4-ethylcyclohexyl)amino]carbamic acid has a molecular weight of 258.32 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-ethoxycarbonyl-4-ethylcyclohexyl)amino]carbamic acid is sourced from PubChem (CID 118383258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).