ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate

C14H25NO4 — CID 42637375

IUPACethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
SMILESC=CCCCC(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C14H25NO4/c1-6-8-9-10-11(12(16)18-7-2)15-13(17)19-14(3,4)5/h6,11H,1,7-10H2,2-5H3,(H,15,17)
InChIKeyOCRLWXMPHXIASF-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.80
Rot. Bonds7

About ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate

ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate (PubChem CID 42637375) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate.

Molecular Properties

Compound Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
PubChem CID42637375
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
SMILESC=CCCCC(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C14H25NO4/c1-6-8-9-10-11(12(16)18-7-2)15-13(17)19-14(3,4)5/h6,11H,1,7-10H2,2-5H3,(H,15,17)
InChIKeyOCRLWXMPHXIASF-UHFFFAOYSA-N
XLogP2.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(((tert-butoxy)carbonyl)amino)hex-5-enoic acid
CID 20765220
(2R)-2-[[(1,1-Dimethylethoxy)carbonyl]amino]-5-hexenoic acid
CID 11075189
2-(Boc-amino)oct-7-enoic acid
CID 22556529
(S)-Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 9837499
Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 10857232
tert-Butyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 10923644
Dimethyl (2S,4S)-4-allyl-2-tert-butoxycarbonylaminopentanedioate
CID 10925097
Boc-L-Homoallylglycine Methyl ester
CID 10444455
methyl (2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10492344
methyl (2S,4S)-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10612170
methyl (2S)-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10684550
methyl (2S)-5,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate
CID 10708276

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate?
The IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate (CID 42637375) is ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate.
What is the SMILES notation for ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate?
The canonical SMILES for ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate is C=CCCCC(NC(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate?
The InChIKey is OCRLWXMPHXIASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-6-8-9-10-11(12(16)18-7-2)15-13(17)19-14(3,4)5/h6,11H,1,7-10H2,2-5H3,(H,15,17).
What are the key properties of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate?
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate has a molecular weight of 271.36 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate is sourced from PubChem (CID 42637375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).