methyl 3-amino-2-propan-2-ylidenepentanoate

C9H17NO2 — CID 141382793

IUPACmethyl 3-amino-2-propan-2-ylidenepentanoate
SMILESCCC(N)C(C(=O)OC)=C(C)C
InChIInChI=1S/C9H17NO2/c1-5-7(10)8(6(2)3)9(11)12-4/h7H,5,10H2,1-4H3
InChIKeyVCPGSTCMMVTJAF-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.23
Rot. Bonds3

About methyl 3-amino-2-propan-2-ylidenepentanoate

methyl 3-amino-2-propan-2-ylidenepentanoate (PubChem CID 141382793) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is methyl 3-amino-2-propan-2-ylidenepentanoate.

Molecular Properties

Compound Namemethyl 3-amino-2-propan-2-ylidenepentanoate
PubChem CID141382793
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namemethyl 3-amino-2-propan-2-ylidenepentanoate
SMILESCCC(N)C(C(=O)OC)=C(C)C
InChIInChI=1S/C9H17NO2/c1-5-7(10)8(6(2)3)9(11)12-4/h7H,5,10H2,1-4H3
InChIKeyVCPGSTCMMVTJAF-UHFFFAOYSA-N
XLogP1.23
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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-(1-aminoethyl)-3-methylbut-2-enoate;hydrochloride
CID 174611487
3-amino-2-propan-2-ylidenepentanamide;methyl 2-chloroacetate
CID 174453740
bis(methyl (2S)-2-aminobutanoate);dihydrochloride
CID 174939060
dimethyl oxalate
CID 11120
2-aminopentanoic acid;methyl 2-oxopropanoate
CID 144928347
methyl 2-aminopentanoate
CID 533890
(3R)-3-aminopentan-2-one;(3R)-3-amino-4-sulfanylbutan-2-one;methyl (2S)-2-amino-3-sulfanylpropanoate
CID 160601879
acetic acid;(2R)-2-aminobutanoic acid
CID 87105922
2-methoxyethyl 3-amino-2-oxopentanoate
CID 141214203
tert-butyl (2R)-2-aminobutanoate
CID 13283520
dimethyl oxalate;hydrochloride
CID 172754902
methyl 3-amino-2-ethylidenehexanoate
CID 173027771

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-propan-2-ylidenepentanoate?
The IUPAC name of methyl 3-amino-2-propan-2-ylidenepentanoate (CID 141382793) is methyl 3-amino-2-propan-2-ylidenepentanoate.
What is the SMILES notation for methyl 3-amino-2-propan-2-ylidenepentanoate?
The canonical SMILES for methyl 3-amino-2-propan-2-ylidenepentanoate is CCC(N)C(C(=O)OC)=C(C)C.
What is the InChIKey of methyl 3-amino-2-propan-2-ylidenepentanoate?
The InChIKey is VCPGSTCMMVTJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-5-7(10)8(6(2)3)9(11)12-4/h7H,5,10H2,1-4H3.
What are the key properties of methyl 3-amino-2-propan-2-ylidenepentanoate?
methyl 3-amino-2-propan-2-ylidenepentanoate has a molecular weight of 171.24 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-propan-2-ylidenepentanoate is sourced from PubChem (CID 141382793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).