methyl 3-(2-methylidenebutylamino)propanoate

C9H17NO2 — CID 66045929

IUPACmethyl 3-(2-methylidenebutylamino)propanoate
SMILESC=C(CC)CNCCC(=O)OC
InChIInChI=1S/C9H17NO2/c1-4-8(2)7-10-6-5-9(11)12-3/h10H,2,4-7H2,1,3H3
InChIKeyGAFFJBBXHXPPRL-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.11
Rot. Bonds6

About methyl 3-(2-methylidenebutylamino)propanoate

methyl 3-(2-methylidenebutylamino)propanoate (PubChem CID 66045929) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is methyl 3-(2-methylidenebutylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-methylidenebutylamino)propanoate
PubChem CID66045929
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namemethyl 3-(2-methylidenebutylamino)propanoate
SMILESC=C(CC)CNCCC(=O)OC
InChIInChI=1S/C9H17NO2/c1-4-8(2)7-10-6-5-9(11)12-3/h10H,2,4-7H2,1,3H3
InChIKeyGAFFJBBXHXPPRL-UHFFFAOYSA-N
XLogP1.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-cyclopropyl-3-(2-methylidenebutylamino)propanamide
CID 79394684
methyl 3-[[methyl(3-methylidenepentyl)carbamoyl]amino]propanoate
CID 166798073
2-[2-(2-methylidenebutylamino)ethoxy]acetamide
CID 106237732
methyl 4-[(3-methoxy-3-oxopropyl)amino]butanoate
CID 60926530
methyl 3-[[2-(carbamoylamino)-2-oxoethyl]amino]propanoate
CID 60661713
2-(2-methylidenebutylamino)acetamide
CID 66047349
propylamino 3-[(2-methoxy-2-oxoethyl)amino]propanoate
CID 166650852
methyl 3-formamidopropanoate;methyl propanoate
CID 145171236
dimethyl 5-methylidenenonanedioate
CID 121012075
N-[2-(2-methylidenebutylamino)ethyl]methanesulfonamide
CID 66047591
methyl 3-[3-[3-(methylamino)propylamino]propylamino]propanoate
CID 58052069
methyl 3-[3-(diethylamino)propylamino]propanoate
CID 43242751

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methylidenebutylamino)propanoate?
The IUPAC name of methyl 3-(2-methylidenebutylamino)propanoate (CID 66045929) is methyl 3-(2-methylidenebutylamino)propanoate.
What is the SMILES notation for methyl 3-(2-methylidenebutylamino)propanoate?
The canonical SMILES for methyl 3-(2-methylidenebutylamino)propanoate is C=C(CC)CNCCC(=O)OC.
What is the InChIKey of methyl 3-(2-methylidenebutylamino)propanoate?
The InChIKey is GAFFJBBXHXPPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-8(2)7-10-6-5-9(11)12-3/h10H,2,4-7H2,1,3H3.
What are the key properties of methyl 3-(2-methylidenebutylamino)propanoate?
methyl 3-(2-methylidenebutylamino)propanoate has a molecular weight of 171.24 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methylidenebutylamino)propanoate is sourced from PubChem (CID 66045929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).