tert-butyl 4-cyclohexyl-4-(methoxycarbonylamino)butanoate

C16H29NO4 — CID 163923259

IUPACtert-butyl 4-cyclohexyl-4-(methoxycarbonylamino)butanoate
SMILESCOC(=O)NC(CCC(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C16H29NO4/c1-16(2,3)21-14(18)11-10-13(17-15(19)20-4)12-8-6-5-7-9-12/h12-13H,5-11H2,1-4H3,(H,17,19)
InChIKeyABTOOEFLWQWGPA-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.41
Rot. Bonds5

About tert-butyl 4-cyclohexyl-4-(methoxycarbonylamino)butanoate

tert-butyl 4-cyclohexyl-4-(methoxycarbonylamino)butanoate (PubChem CID 163923259) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is tert-butyl 4-cyclohexyl-4-(methoxycarbonylamino)butanoate.

Molecular Properties

Compound Nametert-butyl 4-cyclohexyl-4-(methoxycarbonylamino)butanoate
PubChem CID163923259
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Nametert-butyl 4-cyclohexyl-4-(methoxycarbonylamino)butanoate
SMILESCOC(=O)NC(CCC(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C16H29NO4/c1-16(2,3)21-14(18)11-10-13(17-15(19)20-4)12-8-6-5-7-9-12/h12-13H,5-11H2,1-4H3,(H,17,19)
InChIKeyABTOOEFLWQWGPA-UHFFFAOYSA-N
XLogP3.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(1-cyclohexyl-3-hydroxypropyl)carbamate
CID 24729723
tert-butyl 4-cyclopropyl-4-(methylamino)butanoate
CID 58488469
tert-butyl N-(3-bromo-1-cyclohexylpropyl)carbamate
CID 24730282
(4R)-4-cyclopropyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 169118256
tert-butyl N-[(1S)-1-cyclopentyl-2-hydroxyethyl]carbamate
CID 91195138
tert-butyl N-[(1S,3S)-1-cyclohexyl-3-hydroxybutyl]carbamate
CID 101197526
tert-butyl N-[(1R)-1-cyclohexyl-2-nitroethyl]carbamate
CID 71474893
tert-butyl N-[(1S)-1-cyclohexyl-4-[[1-[(2-methylpropan-2-yl)oxy]-3-morpholin-4-ylpropan-2-yl]amino]-4-oxobutyl]carbamate
CID 67023693
tert-butyl 3-(1-cyclohexylethylamino)propanoate
CID 103729841
tert-butyl (5R)-5-cyclopropyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
CID 164726182
tert-butyl N-(2-amino-1-cyclohexyl-2-oxoethyl)carbamate
CID 75423323
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyclohexyl-4-(methoxycarbonylamino)butanoate?
The IUPAC name of tert-butyl 4-cyclohexyl-4-(methoxycarbonylamino)butanoate (CID 163923259) is tert-butyl 4-cyclohexyl-4-(methoxycarbonylamino)butanoate.
What is the SMILES notation for tert-butyl 4-cyclohexyl-4-(methoxycarbonylamino)butanoate?
The canonical SMILES for tert-butyl 4-cyclohexyl-4-(methoxycarbonylamino)butanoate is COC(=O)NC(CCC(=O)OC(C)(C)C)C1CCCCC1.
What is the InChIKey of tert-butyl 4-cyclohexyl-4-(methoxycarbonylamino)butanoate?
The InChIKey is ABTOOEFLWQWGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-16(2,3)21-14(18)11-10-13(17-15(19)20-4)12-8-6-5-7-9-12/h12-13H,5-11H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl 4-cyclohexyl-4-(methoxycarbonylamino)butanoate?
tert-butyl 4-cyclohexyl-4-(methoxycarbonylamino)butanoate has a molecular weight of 299.41 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyclohexyl-4-(methoxycarbonylamino)butanoate is sourced from PubChem (CID 163923259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).