methyl 3-amino-2-ethylidenehexanoate

C9H17NO2 — CID 173027771

IUPACmethyl 3-amino-2-ethylidenehexanoate
SMILESCC=C(C(=O)OC)C(N)CCC
InChIInChI=1S/C9H17NO2/c1-4-6-8(10)7(5-2)9(11)12-3/h5,8H,4,6,10H2,1-3H3
InChIKeyFWSAHNXGVOJELY-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.23
Rot. Bonds4

About methyl 3-amino-2-ethylidenehexanoate

methyl 3-amino-2-ethylidenehexanoate (PubChem CID 173027771) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is methyl 3-amino-2-ethylidenehexanoate.

Molecular Properties

Compound Namemethyl 3-amino-2-ethylidenehexanoate
PubChem CID173027771
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namemethyl 3-amino-2-ethylidenehexanoate
SMILESCC=C(C(=O)OC)C(N)CCC
InChIInChI=1S/C9H17NO2/c1-4-6-8(10)7(5-2)9(11)12-3/h5,8H,4,6,10H2,1-3H3
InChIKeyFWSAHNXGVOJELY-UHFFFAOYSA-N
XLogP1.23
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-aminopentanoate
CID 533890
2-aminopentanoic acid;methyl 2-oxopropanoate
CID 144928347
methyl (2S)-2-aminohexanoate
CID 7018840
methyl 2-amino-6-(2-aminopentanoyloxy)hexanoate
CID 155586890
methyl 2-(1-aminoethyl)pent-2-enoate
CID 173355161
2-amino-N-(3-methylbutan-2-yl)pentanamide
CID 43650228
methyl (2S)-2-[[(2R)-2-aminopentanoyl]amino]-3-methylbutanoate
CID 107568571
methyl 4-amino-2-ethylidenepentanoate
CID 174726173
2-amino-N-(2-methoxy-3,3-dimethylbutyl)pentanamide;hydrochloride
CID 119341481
(2R)-2-(15N)azanyl(313C)pentanoic acid
CID 157463358
(2R)-2-amino(311C)pentanoic acid
CID 55291456
2-amino-N-ethoxypentanamide
CID 64974803

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-ethylidenehexanoate?
The IUPAC name of methyl 3-amino-2-ethylidenehexanoate (CID 173027771) is methyl 3-amino-2-ethylidenehexanoate.
What is the SMILES notation for methyl 3-amino-2-ethylidenehexanoate?
The canonical SMILES for methyl 3-amino-2-ethylidenehexanoate is CC=C(C(=O)OC)C(N)CCC.
What is the InChIKey of methyl 3-amino-2-ethylidenehexanoate?
The InChIKey is FWSAHNXGVOJELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-6-8(10)7(5-2)9(11)12-3/h5,8H,4,6,10H2,1-3H3.
What are the key properties of methyl 3-amino-2-ethylidenehexanoate?
methyl 3-amino-2-ethylidenehexanoate has a molecular weight of 171.24 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-ethylidenehexanoate is sourced from PubChem (CID 173027771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).