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

C13H23NO4 — CID 100999449

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
SMILESC=CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C13H23NO4/c1-6-7-8-9-10(11(15)17-5)14-12(16)18-13(2,3)4/h6,10H,1,7-9H2,2-5H3,(H,14,16)/t10-/m0/s1
InChIKeyJPZRVZWVUGFXMC-JTQLQIEISA-N
MW257.33 g/mol
LogP2.41
Rot. Bonds6

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

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate (PubChem CID 100999449) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
PubChem CID100999449
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
SMILESC=CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C13H23NO4/c1-6-7-8-9-10(11(15)17-5)14-12(16)18-13(2,3)4/h6,10H,1,7-9H2,2-5H3,(H,14,16)/t10-/m0/s1
InChIKeyJPZRVZWVUGFXMC-JTQLQIEISA-N
XLogP2.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.41
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

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxonon-8-enoate
CID 21353677
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enoxybutanoate
CID 175182678
methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419542
methyl (2R)-3-but-3-enoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 124706060
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoate
CID 59280412
methyl (2S)-7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 145364807
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)oxypentanoate
CID 164524876
methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14394149
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylsulfanylpropanoate
CID 131884948
methyl 4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 144836207
tert-butyl N-[(2S)-1-anilino-1-oxohept-6-en-2-yl]carbamate
CID 86726294
methyl 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 22227521

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate (CID 100999449) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate is C=CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate?
The InChIKey is JPZRVZWVUGFXMC-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23NO4/c1-6-7-8-9-10(11(15)17-5)14-12(16)18-13(2,3)4/h6,10H,1,7-9H2,2-5H3,(H,14,16)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate has a molecular weight of 257.33 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate is sourced from PubChem (CID 100999449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).