methyl 3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoate

C15H28N2O4 — CID 79462183

IUPACmethyl 3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoate
SMILESCOC(=O)CCNC1CCCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H28N2O4/c1-15(2,3)21-14(19)17-12-7-5-6-11(10-12)16-9-8-13(18)20-4/h11-12,16H,5-10H2,1-4H3,(H,17,19)
InChIKeyJTDZNAPUVDAXOH-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.98
Rot. Bonds5

About methyl 3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoate

methyl 3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoate (PubChem CID 79462183) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is methyl 3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoate
PubChem CID79462183
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Namemethyl 3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoate
SMILESCOC(=O)CCNC1CCCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H28N2O4/c1-15(2,3)21-14(19)17-12-7-5-6-11(10-12)16-9-8-13(18)20-4/h11-12,16H,5-10H2,1-4H3,(H,17,19)
InChIKeyJTDZNAPUVDAXOH-UHFFFAOYSA-N
XLogP1.98
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoate with MolForge

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Related Compounds

tert-butyl N-[3-[(3-amino-3-oxopropyl)amino]cyclohexyl]carbamate
CID 79458834
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[(1S,3R)-3-(ethylamino)cyclohexyl]carbamate
CID 72544342
tert-butyl N-[3-(2-cyanoethylamino)cyclohexyl]carbamate
CID 79458920
tert-butyl N-[3-(2-piperidin-1-ylethylamino)cyclohexyl]carbamate
CID 103720174
tert-butyl N-[3-[2-[2-methoxyethyl(methyl)amino]ethylamino]cyclohexyl]carbamate
CID 103720208
tert-butyl N-[3-[2-(2,2,2-trifluoroethoxy)ethylamino]cyclohexyl]carbamate
CID 103720230
tert-butyl N-[3-[[2-(methylamino)-2-oxoethyl]amino]cyclohexyl]carbamate
CID 79459021
tert-butyl N-[3-[(5-amino-5-oxopentyl)amino]cyclopentyl]carbamate
CID 106233893
tert-butyl N-[3-(cyclobutylamino)cyclopentyl]carbamate
CID 79461260
tert-butyl N-[3-(pentylamino)cyclopentyl]carbamate
CID 79462575
tert-butyl N-[3-(iodomethyl)cyclohexyl]carbamate
CID 70036969

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoate?
The IUPAC name of methyl 3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoate (CID 79462183) is methyl 3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoate?
The canonical SMILES for methyl 3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoate is COC(=O)CCNC1CCCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of methyl 3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoate?
The InChIKey is JTDZNAPUVDAXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-15(2,3)21-14(19)17-12-7-5-6-11(10-12)16-9-8-13(18)20-4/h11-12,16H,5-10H2,1-4H3,(H,17,19).
What are the key properties of methyl 3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoate?
methyl 3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoate has a molecular weight of 300.40 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoate is sourced from PubChem (CID 79462183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).