tert-butyl formate;tert-butyl N-(2-hydroxyethyl)carbamate;ethane;methylcyclohexane

C21H45NO5 — CID 142090732

IUPACtert-butyl formate;tert-butyl N-(2-hydroxyethyl)carbamate;ethane;methylcyclohexane
SMILESCC.CC(C)(C)OC(=O)NCCO.CC(C)(C)OC=O.CC1CCCCC1
InChIInChI=1S/C7H15NO3.C7H14.C5H10O2.C2H6/c1-7(2,3)11-6(10)8-4-5-9;1-7-5-3-2-4-6-7;1-5(2,3)7-4-6;1-2/h9H,4-5H2,1-3H3,(H,8,10);7H,2-6H2,1H3;4H,1-3H3;1-2H3
InChIKeyXNZNQWBSIMNHOT-UHFFFAOYSA-N
MW391.59 g/mol
LogP5.07
Rot. Bonds3

About tert-butyl formate;tert-butyl N-(2-hydroxyethyl)carbamate;ethane;methylcyclohexane

tert-butyl formate;tert-butyl N-(2-hydroxyethyl)carbamate;ethane;methylcyclohexane (PubChem CID 142090732) has the molecular formula C21H45NO5 and a molecular weight of 391.59 g/mol. Its IUPAC name is tert-butyl formate;tert-butyl N-(2-hydroxyethyl)carbamate;ethane;methylcyclohexane.

Molecular Properties

Compound Nametert-butyl formate;tert-butyl N-(2-hydroxyethyl)carbamate;ethane;methylcyclohexane
PubChem CID142090732
Molecular FormulaC21H45NO5
Molecular Weight391.59 g/mol
Exact Mass391.33
IUPAC Nametert-butyl formate;tert-butyl N-(2-hydroxyethyl)carbamate;ethane;methylcyclohexane
SMILESCC.CC(C)(C)OC(=O)NCCO.CC(C)(C)OC=O.CC1CCCCC1
InChIInChI=1S/C7H15NO3.C7H14.C5H10O2.C2H6/c1-7(2,3)11-6(10)8-4-5-9;1-7-5-3-2-4-6-7;1-5(2,3)7-4-6;1-2/h9H,4-5H2,1-3H3,(H,8,10);7H,2-6H2,1H3;4H,1-3H3;1-2H3
InChIKeyXNZNQWBSIMNHOT-UHFFFAOYSA-N
XLogP5.07
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.59
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl formate;tert-butyl N-(2-hydroxyethyl)carbamate;ethane;methylcyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(aminomethyl)cyclohexan-1-ol;tert-butyl N-(2-hydroxyethyl)carbamate
CID 135203827
tert-butyl N-[2-(cyclododecylamino)ethyl]carbamate
CID 107241352
tert-butyl N-[2-(cyclohexylmethyl)-3-oxopropyl]carbamate
CID 84730029
tert-butyl N-[2-[(4-methylcyclohexyl)amino]ethyl]carbamate
CID 103653351
tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 161081619
tert-butyl N-[2-[(2-methylcyclohexyl)methylamino]ethyl]carbamate
CID 112688812
tert-butyl N-[3-(cyclopentylmethylamino)propyl]carbamate;hydrochloride
CID 119031291
tert-butyl N-[3-(4-methylazepan-1-yl)propyl]carbamate
CID 143014602
acetic acid;tert-butyl N-(cyclohexylmethyl)carbamate
CID 18446943
tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[(4-methylcyclohexyl)methylamino]ethyl]carbamate;4-methylcyclohexane-1-carbaldehyde
CID 157419869
tert-butyl N-[[(1R,3S)-3-methylcyclohexyl]methyl]carbamate
CID 171338256
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl cycloheptanecarboxylate
CID 68733385

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;tert-butyl N-(2-hydroxyethyl)carbamate;ethane;methylcyclohexane?
The IUPAC name of tert-butyl formate;tert-butyl N-(2-hydroxyethyl)carbamate;ethane;methylcyclohexane (CID 142090732) is tert-butyl formate;tert-butyl N-(2-hydroxyethyl)carbamate;ethane;methylcyclohexane.
What is the SMILES notation for tert-butyl formate;tert-butyl N-(2-hydroxyethyl)carbamate;ethane;methylcyclohexane?
The canonical SMILES for tert-butyl formate;tert-butyl N-(2-hydroxyethyl)carbamate;ethane;methylcyclohexane is CC.CC(C)(C)OC(=O)NCCO.CC(C)(C)OC=O.CC1CCCCC1.
What is the InChIKey of tert-butyl formate;tert-butyl N-(2-hydroxyethyl)carbamate;ethane;methylcyclohexane?
The InChIKey is XNZNQWBSIMNHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3.C7H14.C5H10O2.C2H6/c1-7(2,3)11-6(10)8-4-5-9;1-7-5-3-2-4-6-7;1-5(2,3)7-4-6;1-2/h9H,4-5H2,1-3H3,(H,8,10);7H,2-6H2,1H3;4H,1-3H3;1-2H3.
What are the key properties of tert-butyl formate;tert-butyl N-(2-hydroxyethyl)carbamate;ethane;methylcyclohexane?
tert-butyl formate;tert-butyl N-(2-hydroxyethyl)carbamate;ethane;methylcyclohexane has a molecular weight of 391.59 g/mol, XLogP of 5.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;tert-butyl N-(2-hydroxyethyl)carbamate;ethane;methylcyclohexane is sourced from PubChem (CID 142090732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).