methyl (E)-5-imino-6-[(2-methylpropan-2-yl)oxycarbonylamino]dec-6-enoate

C16H28N2O4 — CID 135136074

IUPACmethyl (E)-5-imino-6-[(2-methylpropan-2-yl)oxycarbonylamino]dec-6-enoate
SMILES[H]/N=C(CCCC(=O)OC)/C(=C\CCC)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O4/c1-6-7-10-13(18-15(20)22-16(2,3)4)12(17)9-8-11-14(19)21-5/h10,17H,6-9,11H2,1-5H3,(H,18,20)/b13-10+,17-12+
InChIKeyVHEVOXLTRJDRCM-MIBYRVNNSA-N
MW312.41 g/mol
LogP3.56
Rot. Bonds8

About methyl (E)-5-imino-6-[(2-methylpropan-2-yl)oxycarbonylamino]dec-6-enoate

methyl (E)-5-imino-6-[(2-methylpropan-2-yl)oxycarbonylamino]dec-6-enoate (PubChem CID 135136074) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is methyl (E)-5-imino-6-[(2-methylpropan-2-yl)oxycarbonylamino]dec-6-enoate.

Molecular Properties

Compound Namemethyl (E)-5-imino-6-[(2-methylpropan-2-yl)oxycarbonylamino]dec-6-enoate
PubChem CID135136074
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Namemethyl (E)-5-imino-6-[(2-methylpropan-2-yl)oxycarbonylamino]dec-6-enoate
SMILES[H]/N=C(CCCC(=O)OC)/C(=C\CCC)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O4/c1-6-7-10-13(18-15(20)22-16(2,3)4)12(17)9-8-11-14(19)21-5/h10,17H,6-9,11H2,1-5H3,(H,18,20)/b13-10+,17-12+
InChIKeyVHEVOXLTRJDRCM-MIBYRVNNSA-N
XLogP3.56
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 14370745
methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate
CID 164886523
methyl 5-methylhex-4-enoate
CID 10909672
tert-butyl N-(2-oxohex-3-en-3-yl)carbamate
CID 87528852
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11687095
[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 173143788
[(2-methylpropan-2-yl)oxycarbonylamino] hexadecanoate
CID 57188346
tert-butyl N-(3-aminopropanimidoyl)carbamate
CID 165429833
[(Z)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobut-2-enyl]-methylphosphinic acid
CID 87621768
methyl 13-methyltetradec-12-enoate
CID 24973726
1-O-tert-butyl 10-O-methyl (E)-dec-3-enedioate
CID 134993700
ditert-butyl pentanedioate
CID 3016405

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-imino-6-[(2-methylpropan-2-yl)oxycarbonylamino]dec-6-enoate?
The IUPAC name of methyl (E)-5-imino-6-[(2-methylpropan-2-yl)oxycarbonylamino]dec-6-enoate (CID 135136074) is methyl (E)-5-imino-6-[(2-methylpropan-2-yl)oxycarbonylamino]dec-6-enoate.
What is the SMILES notation for methyl (E)-5-imino-6-[(2-methylpropan-2-yl)oxycarbonylamino]dec-6-enoate?
The canonical SMILES for methyl (E)-5-imino-6-[(2-methylpropan-2-yl)oxycarbonylamino]dec-6-enoate is [H]/N=C(CCCC(=O)OC)/C(=C\CCC)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (E)-5-imino-6-[(2-methylpropan-2-yl)oxycarbonylamino]dec-6-enoate?
The InChIKey is VHEVOXLTRJDRCM-MIBYRVNNSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-6-7-10-13(18-15(20)22-16(2,3)4)12(17)9-8-11-14(19)21-5/h10,17H,6-9,11H2,1-5H3,(H,18,20)/b13-10+,17-12+.
What are the key properties of methyl (E)-5-imino-6-[(2-methylpropan-2-yl)oxycarbonylamino]dec-6-enoate?
methyl (E)-5-imino-6-[(2-methylpropan-2-yl)oxycarbonylamino]dec-6-enoate has a molecular weight of 312.41 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-imino-6-[(2-methylpropan-2-yl)oxycarbonylamino]dec-6-enoate is sourced from PubChem (CID 135136074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).