methyl 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]cyclohexane-1-carboxylate

C18H34N2O4 — CID 112753638

IUPACmethyl 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(NCC(NC(=O)OC(C)(C)C)C(C)C)C1
InChIInChI=1S/C18H34N2O4/c1-12(2)15(20-17(22)24-18(3,4)5)11-19-14-9-7-8-13(10-14)16(21)23-6/h12-15,19H,7-11H2,1-6H3,(H,20,22)
InChIKeyBEIJIOQXSZKFQD-UHFFFAOYSA-N
MW342.48 g/mol
LogP2.86
Rot. Bonds6

About methyl 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]cyclohexane-1-carboxylate

methyl 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]cyclohexane-1-carboxylate (PubChem CID 112753638) has the molecular formula C18H34N2O4 and a molecular weight of 342.48 g/mol. Its IUPAC name is methyl 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]cyclohexane-1-carboxylate
PubChem CID112753638
Molecular FormulaC18H34N2O4
Molecular Weight342.48 g/mol
Exact Mass342.25
IUPAC Namemethyl 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(NCC(NC(=O)OC(C)(C)C)C(C)C)C1
InChIInChI=1S/C18H34N2O4/c1-12(2)15(20-17(22)24-18(3,4)5)11-19-14-9-7-8-13(10-14)16(21)23-6/h12-15,19H,7-11H2,1-6H3,(H,20,22)
InChIKeyBEIJIOQXSZKFQD-UHFFFAOYSA-N
XLogP2.86
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[1-[(3-aminocyclopentyl)amino]-3-methylbutan-2-yl]carbamate
CID 107248841
tert-butyl N-[1-[(2,6-dimethyloxan-4-yl)amino]-3-methylbutan-2-yl]carbamate
CID 103922940
tert-butyl N-[3-methyl-1-[(2-propan-2-yloxan-4-yl)amino]butan-2-yl]carbamate
CID 103930694
tert-butyl N-[3-methyl-1-[(1-propan-2-ylpiperidin-4-yl)amino]butan-2-yl]carbamate
CID 103783956
tert-butyl N-[3-[(2-hydroxy-4,4-dimethylpentyl)amino]cyclohexyl]carbamate
CID 107151492
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 23397565
tert-butyl N-[1-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-3-methylbutan-2-yl]carbamate;hydroiodide
CID 111826573
methyl 3-(cyclopentylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171680870
ethyl 3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]cyclohexane-1-carboxylate
CID 114267995
tert-butyl N-[(2S)-1-(cyclopropylamino)propan-2-yl]carbamate;hydrochloride
CID 68943833
tert-butyl N-[3-(2-pyrrolidin-1-ylpropylamino)cyclopentyl]carbamate
CID 103816674
tert-butyl 2-[[(3-methoxycarbonylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate
CID 112753639

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]cyclohexane-1-carboxylate (CID 112753638) is methyl 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]cyclohexane-1-carboxylate is COC(=O)C1CCCC(NCC(NC(=O)OC(C)(C)C)C(C)C)C1.
What is the InChIKey of methyl 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]cyclohexane-1-carboxylate?
The InChIKey is BEIJIOQXSZKFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O4/c1-12(2)15(20-17(22)24-18(3,4)5)11-19-14-9-7-8-13(10-14)16(21)23-6/h12-15,19H,7-11H2,1-6H3,(H,20,22).
What are the key properties of methyl 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]cyclohexane-1-carboxylate?
methyl 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]cyclohexane-1-carboxylate has a molecular weight of 342.48 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 112753638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).