methyl (E)-2-amino-5-cyclopropyl-6,6-dimethylhept-3-enoate

C13H23NO2 — CID 70461436

IUPACmethyl (E)-2-amino-5-cyclopropyl-6,6-dimethylhept-3-enoate
SMILESCOC(=O)C(N)/C=C/C(C1CC1)C(C)(C)C
InChIInChI=1S/C13H23NO2/c1-13(2,3)10(9-5-6-9)7-8-11(14)12(15)16-4/h7-11H,5-6,14H2,1-4H3/b8-7+
InChIKeyZZTDUAXXLGSLIR-BQYQJAHWSA-N
MW225.33 g/mol
LogP2.12
Rot. Bonds4

About methyl (E)-2-amino-5-cyclopropyl-6,6-dimethylhept-3-enoate

methyl (E)-2-amino-5-cyclopropyl-6,6-dimethylhept-3-enoate (PubChem CID 70461436) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is methyl (E)-2-amino-5-cyclopropyl-6,6-dimethylhept-3-enoate.

Molecular Properties

Compound Namemethyl (E)-2-amino-5-cyclopropyl-6,6-dimethylhept-3-enoate
PubChem CID70461436
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Namemethyl (E)-2-amino-5-cyclopropyl-6,6-dimethylhept-3-enoate
SMILESCOC(=O)C(N)/C=C/C(C1CC1)C(C)(C)C
InChIInChI=1S/C13H23NO2/c1-13(2,3)10(9-5-6-9)7-8-11(14)12(15)16-4/h7-11H,5-6,14H2,1-4H3/b8-7+
InChIKeyZZTDUAXXLGSLIR-BQYQJAHWSA-N
XLogP2.12
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-amino-4-[(5-cyclopropyl-1-hydroxy-6,6-dimethylhept-3-en-2-yl)amino]-4-oxobutanoic acid
CID 54183497
methyl (2S)-2-amino-3,3-dicyclopropylpropanoate;hydrochloride
CID 168869066
methyl 2-cyclopropyl-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]acetate
CID 103261473
methyl 2-cyclopropyl-2-[(1-methoxy-2-methylpropan-2-yl)amino]acetate
CID 103264509
methyl 2-(cyclohexylmethyl)-3-hydroxy-3-methylbutanoate
CID 164683725
methyl 2-chloro-2-cyclopropylacetate
CID 15659586
methyl 2-amino-3-cyclopropylpropanoate;hydrochloride
CID 66593108
methyl 2-amino-2-(4-methylcyclohexyl)acetate
CID 64747912
methyl 2-cyclopropyl-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetate
CID 107853970
methyl 2-(4-tert-butylcyclohexyl)-2-chloroacetate
CID 104575894
(2S)-2-amino-3,3-dimethyl-N-(4-propan-2-ylcyclohexyl)butanamide
CID 119812015
methyl (2S)-2-hydroxy-3,3-dimethylbutanoate
CID 10953657

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-amino-5-cyclopropyl-6,6-dimethylhept-3-enoate?
The IUPAC name of methyl (E)-2-amino-5-cyclopropyl-6,6-dimethylhept-3-enoate (CID 70461436) is methyl (E)-2-amino-5-cyclopropyl-6,6-dimethylhept-3-enoate.
What is the SMILES notation for methyl (E)-2-amino-5-cyclopropyl-6,6-dimethylhept-3-enoate?
The canonical SMILES for methyl (E)-2-amino-5-cyclopropyl-6,6-dimethylhept-3-enoate is COC(=O)C(N)/C=C/C(C1CC1)C(C)(C)C.
What is the InChIKey of methyl (E)-2-amino-5-cyclopropyl-6,6-dimethylhept-3-enoate?
The InChIKey is ZZTDUAXXLGSLIR-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H23NO2/c1-13(2,3)10(9-5-6-9)7-8-11(14)12(15)16-4/h7-11H,5-6,14H2,1-4H3/b8-7+.
What are the key properties of methyl (E)-2-amino-5-cyclopropyl-6,6-dimethylhept-3-enoate?
methyl (E)-2-amino-5-cyclopropyl-6,6-dimethylhept-3-enoate has a molecular weight of 225.33 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-amino-5-cyclopropyl-6,6-dimethylhept-3-enoate is sourced from PubChem (CID 70461436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).