dimethyl (Z,6S)-6-aminohept-2-enedioate

C9H15NO4 — CID 152821933

IUPACdimethyl (Z,6S)-6-aminohept-2-enedioate
SMILESCOC(=O)/C=C\CC[C@H](N)C(=O)OC
InChIInChI=1S/C9H15NO4/c1-13-8(11)6-4-3-5-7(10)9(12)14-2/h4,6-7H,3,5,10H2,1-2H3/b6-4-/t7-/m0/s1
InChIKeySUBMIVAUELZFQR-NGAMADIESA-N
MW201.22 g/mol
LogP-0.00
Rot. Bonds5

About dimethyl (Z,6S)-6-aminohept-2-enedioate

dimethyl (Z,6S)-6-aminohept-2-enedioate (PubChem CID 152821933) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is dimethyl (Z,6S)-6-aminohept-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z,6S)-6-aminohept-2-enedioate
PubChem CID152821933
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Namedimethyl (Z,6S)-6-aminohept-2-enedioate
SMILESCOC(=O)/C=C\CC[C@H](N)C(=O)OC
InChIInChI=1S/C9H15NO4/c1-13-8(11)6-4-3-5-7(10)9(12)14-2/h4,6-7H,3,5,10H2,1-2H3/b6-4-/t7-/m0/s1
InChIKeySUBMIVAUELZFQR-NGAMADIESA-N
XLogP-0.00
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,2S)-2-amino-7-methoxy-7-oxohept-5-enoic acid
CID 146012830
dimethyl (2S,5Z,13Z,17S)-2,17-diaminooctadeca-5,13-dienedioate
CID 11783565
dimethyl (2E,14E)-8,9-dihydroxyhexadeca-2,14-dienedioate
CID 15695640
methyl (E)-7-hydroxyoct-2-enoate
CID 11062875
methyl (E)-6-oxohex-2-enoate
CID 11804854
methyl (Z)-5-iodopent-2-enoate
CID 101257877
methyl (E)-5-methoxypent-2-enoate
CID 11116178
methyl 2-aminopentanoate
CID 533890
methyl (2R)-2-amino-4-fluorobutanoate
CID 124512753
methyl (E)-hept-2-enoate
CID 5368087
methyl hex-2-enoate;zinc
CID 173338317
methyl 6-oxohept-2-enoate
CID 71404113

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z,6S)-6-aminohept-2-enedioate?
The IUPAC name of dimethyl (Z,6S)-6-aminohept-2-enedioate (CID 152821933) is dimethyl (Z,6S)-6-aminohept-2-enedioate.
What is the SMILES notation for dimethyl (Z,6S)-6-aminohept-2-enedioate?
The canonical SMILES for dimethyl (Z,6S)-6-aminohept-2-enedioate is COC(=O)/C=C\CC[C@H](N)C(=O)OC.
What is the InChIKey of dimethyl (Z,6S)-6-aminohept-2-enedioate?
The InChIKey is SUBMIVAUELZFQR-NGAMADIESA-N. The full InChI is InChI=1S/C9H15NO4/c1-13-8(11)6-4-3-5-7(10)9(12)14-2/h4,6-7H,3,5,10H2,1-2H3/b6-4-/t7-/m0/s1.
What are the key properties of dimethyl (Z,6S)-6-aminohept-2-enedioate?
dimethyl (Z,6S)-6-aminohept-2-enedioate has a molecular weight of 201.22 g/mol, XLogP of -0.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z,6S)-6-aminohept-2-enedioate is sourced from PubChem (CID 152821933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).