tert-butyl N-[(4R)-3-(methoxymethoxy)-5-oxoocta-1,6,7-trien-4-yl]carbamate

C15H23NO5 — CID 101373626

IUPACtert-butyl N-[(4R)-3-(methoxymethoxy)-5-oxoocta-1,6,7-trien-4-yl]carbamate
SMILESC=C=CC(=O)[C@H](NC(=O)OC(C)(C)C)C(C=C)OCOC
InChIInChI=1S/C15H23NO5/c1-7-9-11(17)13(12(8-2)20-10-19-6)16-14(18)21-15(3,4)5/h8-9,12-13H,1-2,10H2,3-6H3,(H,16,18)/t12?,13-/m0/s1
InChIKeyFLPYXIZTQXUUTP-ABLWVSNPSA-N
MW297.35 g/mol
LogP1.97
Rot. Bonds8

About tert-butyl N-[(4R)-3-(methoxymethoxy)-5-oxoocta-1,6,7-trien-4-yl]carbamate

tert-butyl N-[(4R)-3-(methoxymethoxy)-5-oxoocta-1,6,7-trien-4-yl]carbamate (PubChem CID 101373626) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is tert-butyl N-[(4R)-3-(methoxymethoxy)-5-oxoocta-1,6,7-trien-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R)-3-(methoxymethoxy)-5-oxoocta-1,6,7-trien-4-yl]carbamate
PubChem CID101373626
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Nametert-butyl N-[(4R)-3-(methoxymethoxy)-5-oxoocta-1,6,7-trien-4-yl]carbamate
SMILESC=C=CC(=O)[C@H](NC(=O)OC(C)(C)C)C(C=C)OCOC
InChIInChI=1S/C15H23NO5/c1-7-9-11(17)13(12(8-2)20-10-19-6)16-14(18)21-15(3,4)5/h8-9,12-13H,1-2,10H2,3-6H3,(H,16,18)/t12?,13-/m0/s1
InChIKeyFLPYXIZTQXUUTP-ABLWVSNPSA-N
XLogP1.97
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate
CID 101373624
tert-butyl N-[(1R,2R)-1-(furan-2-yl)-2-(methoxymethoxy)but-3-enyl]carbamate
CID 101373628
methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 130664858
tert-butyl N-[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate
CID 10777488
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
methyl (2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 102278748
methyl (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-trimethylsilylpent-4-enoate
CID 101221457
tert-butyl N-[(2S,3R)-3-hydroxypent-4-en-2-yl]carbamate
CID 14541317
tert-butyl N-[(2S)-1-methoxybutan-2-yl]carbamate
CID 46941495
tert-butyl N-[(3S,4S)-4,5-dihydroxypent-1-en-3-yl]carbamate
CID 10878590
tert-butyl N-[(2S,3S,4R)-1-cyano-3,4-dihydroxyhex-5-en-2-yl]carbamate
CID 10515230
tert-butyl N-(4,4-dimethylpent-1-en-3-yl)carbamate
CID 101062005

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-3-(methoxymethoxy)-5-oxoocta-1,6,7-trien-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(4R)-3-(methoxymethoxy)-5-oxoocta-1,6,7-trien-4-yl]carbamate (CID 101373626) is tert-butyl N-[(4R)-3-(methoxymethoxy)-5-oxoocta-1,6,7-trien-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R)-3-(methoxymethoxy)-5-oxoocta-1,6,7-trien-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4R)-3-(methoxymethoxy)-5-oxoocta-1,6,7-trien-4-yl]carbamate is C=C=CC(=O)[C@H](NC(=O)OC(C)(C)C)C(C=C)OCOC.
What is the InChIKey of tert-butyl N-[(4R)-3-(methoxymethoxy)-5-oxoocta-1,6,7-trien-4-yl]carbamate?
The InChIKey is FLPYXIZTQXUUTP-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H23NO5/c1-7-9-11(17)13(12(8-2)20-10-19-6)16-14(18)21-15(3,4)5/h8-9,12-13H,1-2,10H2,3-6H3,(H,16,18)/t12?,13-/m0/s1.
What are the key properties of tert-butyl N-[(4R)-3-(methoxymethoxy)-5-oxoocta-1,6,7-trien-4-yl]carbamate?
tert-butyl N-[(4R)-3-(methoxymethoxy)-5-oxoocta-1,6,7-trien-4-yl]carbamate has a molecular weight of 297.35 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-3-(methoxymethoxy)-5-oxoocta-1,6,7-trien-4-yl]carbamate is sourced from PubChem (CID 101373626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).