tert-butyl N-[(3S,4S)-3-methyl-5-oxooct-7-en-4-yl]carbamate

C14H25NO3 — CID 11807256

IUPACtert-butyl N-[(3S,4S)-3-methyl-5-oxooct-7-en-4-yl]carbamate
SMILESC=CCC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC
InChIInChI=1S/C14H25NO3/c1-7-9-11(16)12(10(3)8-2)15-13(17)18-14(4,5)6/h7,10,12H,1,8-9H2,2-6H3,(H,15,17)/t10-,12-/m0/s1
InChIKeyBOKZNMMCVWWVII-JQWIXIFHSA-N
MW255.36 g/mol
LogP3.07
Rot. Bonds6

About tert-butyl N-[(3S,4S)-3-methyl-5-oxooct-7-en-4-yl]carbamate

tert-butyl N-[(3S,4S)-3-methyl-5-oxooct-7-en-4-yl]carbamate (PubChem CID 11807256) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-3-methyl-5-oxooct-7-en-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-3-methyl-5-oxooct-7-en-4-yl]carbamate
PubChem CID11807256
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nametert-butyl N-[(3S,4S)-3-methyl-5-oxooct-7-en-4-yl]carbamate
SMILESC=CCC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC
InChIInChI=1S/C14H25NO3/c1-7-9-11(16)12(10(3)8-2)15-13(17)18-14(4,5)6/h7,10,12H,1,8-9H2,2-6H3,(H,15,17)/t10-,12-/m0/s1
InChIKeyBOKZNMMCVWWVII-JQWIXIFHSA-N
XLogP3.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-(but-3-enylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 121448498
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
tert-butyl N-(1-bromo-3-methyl-1-oxopentan-2-yl)carbamate
CID 175054407
iodomethyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23387582
tert-butyl N-(1-hydrazinyl-3-methyl-1-oxopentan-2-yl)carbamate
CID 50945788
tert-butyl N-[(2S,3S)-1-[[(1E)-hepta-1,6-dienyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 24806082
tert-butyl N-[(3S,4R)-1-diazo-4-methyl-2-oxohexan-3-yl]carbamate
CID 135511827
tert-butyl N-[(3S)-1-[dimethyl(oxo)-λ6-sulfanylidene]-4-methyl-2-oxohexan-3-yl]carbamate
CID 163716842
methyl (2S)-3-methyl-2-[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate
CID 95560766
(E,3S,4R)-2-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ene-1-diazonium
CID 10467548
3-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446127
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-3-methyl-5-oxooct-7-en-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-3-methyl-5-oxooct-7-en-4-yl]carbamate (CID 11807256) is tert-butyl N-[(3S,4S)-3-methyl-5-oxooct-7-en-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-3-methyl-5-oxooct-7-en-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-3-methyl-5-oxooct-7-en-4-yl]carbamate is C=CCC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC.
What is the InChIKey of tert-butyl N-[(3S,4S)-3-methyl-5-oxooct-7-en-4-yl]carbamate?
The InChIKey is BOKZNMMCVWWVII-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H25NO3/c1-7-9-11(16)12(10(3)8-2)15-13(17)18-14(4,5)6/h7,10,12H,1,8-9H2,2-6H3,(H,15,17)/t10-,12-/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-3-methyl-5-oxooct-7-en-4-yl]carbamate?
tert-butyl N-[(3S,4S)-3-methyl-5-oxooct-7-en-4-yl]carbamate has a molecular weight of 255.36 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-3-methyl-5-oxooct-7-en-4-yl]carbamate is sourced from PubChem (CID 11807256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).