tert-butyl N-[(E,2S)-5-cyclohexyl-3-oxopent-4-en-2-yl]carbamate

C16H27NO3 — CID 102419401

IUPACtert-butyl N-[(E,2S)-5-cyclohexyl-3-oxopent-4-en-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)/C=C/C1CCCCC1
InChIInChI=1S/C16H27NO3/c1-12(17-15(19)20-16(2,3)4)14(18)11-10-13-8-6-5-7-9-13/h10-13H,5-9H2,1-4H3,(H,17,19)/b11-10+/t12-/m0/s1
InChIKeySSDTWWYJANSXFM-IIANPFDCSA-N
MW281.40 g/mol
LogP3.61
Rot. Bonds4

About tert-butyl N-[(E,2S)-5-cyclohexyl-3-oxopent-4-en-2-yl]carbamate

tert-butyl N-[(E,2S)-5-cyclohexyl-3-oxopent-4-en-2-yl]carbamate (PubChem CID 102419401) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is tert-butyl N-[(E,2S)-5-cyclohexyl-3-oxopent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S)-5-cyclohexyl-3-oxopent-4-en-2-yl]carbamate
PubChem CID102419401
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Nametert-butyl N-[(E,2S)-5-cyclohexyl-3-oxopent-4-en-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)/C=C/C1CCCCC1
InChIInChI=1S/C16H27NO3/c1-12(17-15(19)20-16(2,3)4)14(18)11-10-13-8-6-5-7-9-13/h10-13H,5-9H2,1-4H3,(H,17,19)/b11-10+/t12-/m0/s1
InChIKeySSDTWWYJANSXFM-IIANPFDCSA-N
XLogP3.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[(E,2S)-5-cyclohexyl-3-oxopent-4-en-2-yl]carbamate with MolForge

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Related Compounds

cesium;carbanide;2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 156707801
methyl 4-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 67023505
methyl 7-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohept-6-enoate
CID 72538893
N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2828510
tert-butyl (Z)-4-cyclopentyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 175389662
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;trifluoromethylcyclohexane
CID 156835510
tert-butyl N-(2-amino-1-cyclohexyl-2-oxoethyl)carbamate
CID 75423323
tert-butyl N-[(2R)-3-oxopent-4-en-2-yl]carbamate
CID 14541319
(3R)-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 20814414
tert-butyl N-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 24688604
N-cyclohexylcyclohexanamine;2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 66756723
[(2S,3S)-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamic acid
CID 68709377

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2S)-5-cyclohexyl-3-oxopent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S)-5-cyclohexyl-3-oxopent-4-en-2-yl]carbamate (CID 102419401) is tert-butyl N-[(E,2S)-5-cyclohexyl-3-oxopent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S)-5-cyclohexyl-3-oxopent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S)-5-cyclohexyl-3-oxopent-4-en-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)/C=C/C1CCCCC1.
What is the InChIKey of tert-butyl N-[(E,2S)-5-cyclohexyl-3-oxopent-4-en-2-yl]carbamate?
The InChIKey is SSDTWWYJANSXFM-IIANPFDCSA-N. The full InChI is InChI=1S/C16H27NO3/c1-12(17-15(19)20-16(2,3)4)14(18)11-10-13-8-6-5-7-9-13/h10-13H,5-9H2,1-4H3,(H,17,19)/b11-10+/t12-/m0/s1.
What are the key properties of tert-butyl N-[(E,2S)-5-cyclohexyl-3-oxopent-4-en-2-yl]carbamate?
tert-butyl N-[(E,2S)-5-cyclohexyl-3-oxopent-4-en-2-yl]carbamate has a molecular weight of 281.40 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2S)-5-cyclohexyl-3-oxopent-4-en-2-yl]carbamate is sourced from PubChem (CID 102419401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).