methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hept-6-enoate

C18H31NO6 — CID 162418311

IUPACmethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hept-6-enoate
SMILESC=CCCCC(C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO6/c1-9-10-11-12-13(14(20)23-8)19(15(21)24-17(2,3)4)16(22)25-18(5,6)7/h9,13H,1,10-12H2,2-8H3
InChIKeyJXCSHSXMDQVJFV-UHFFFAOYSA-N
MW357.45 g/mol
LogP4.06
Rot. Bonds6

About methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hept-6-enoate

methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hept-6-enoate (PubChem CID 162418311) has the molecular formula C18H31NO6 and a molecular weight of 357.45 g/mol. Its IUPAC name is methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hept-6-enoate.

Molecular Properties

Compound Namemethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hept-6-enoate
PubChem CID162418311
Molecular FormulaC18H31NO6
Molecular Weight357.45 g/mol
Exact Mass357.22
IUPAC Namemethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hept-6-enoate
SMILESC=CCCCC(C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO6/c1-9-10-11-12-13(14(20)23-8)19(15(21)24-17(2,3)4)16(22)25-18(5,6)7/h9,13H,1,10-12H2,2-8H3
InChIKeyJXCSHSXMDQVJFV-UHFFFAOYSA-N
XLogP4.06
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpent-4-enoate
CID 16082282
Thiazol-2-ylidene
CID 16106790
1-tert-Butyl 2-methyl (2S)-3,4-dihydropyridine-1,2(2H)-dicarboxylate
CID 56605185
dimethyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-prop-2-enylpentanedioate
CID 162413289
ethyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,5-difluoronon-8-enoate
CID 144411763
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,6-dideuterio(613C)hex-5-enoate
CID 10807540
1-Tert-butyl 2-methyl 1,2,3,4-tetrahydropyridine-1,2-dicarboxylate
CID 76374731
methyl (2S)-2-[(tert-butoxycarbonyl)amino]hept-6-enoate
CID 100999449
Methyl (2s,9z)-2-[bis(t-butoxycarbonyl)amino]-octadec-9-enoate
CID 129725239
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxyhex-5-enoate
CID 134835823
methyl (Z,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icos-5-enoate
CID 10530471
methyl (2S,5Z,8Z,11Z,14Z)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icosa-5,8,11,14-tetraenoate
CID 10602370

Frequently Asked Questions

What is the IUPAC name of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hept-6-enoate?
The IUPAC name of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hept-6-enoate (CID 162418311) is methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hept-6-enoate.
What is the SMILES notation for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hept-6-enoate?
The canonical SMILES for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hept-6-enoate is C=CCCCC(C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hept-6-enoate?
The InChIKey is JXCSHSXMDQVJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO6/c1-9-10-11-12-13(14(20)23-8)19(15(21)24-17(2,3)4)16(22)25-18(5,6)7/h9,13H,1,10-12H2,2-8H3.
What are the key properties of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hept-6-enoate?
methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hept-6-enoate has a molecular weight of 357.45 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hept-6-enoate is sourced from PubChem (CID 162418311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).