methyl 3-[chloro(prop-2-enyl)amino]-2-methylbutanoate

C9H16ClNO2 — CID 134994042

IUPACmethyl 3-[chloro(prop-2-enyl)amino]-2-methylbutanoate
SMILESC=CCN(Cl)C(C)C(C)C(=O)OC
InChIInChI=1S/C9H16ClNO2/c1-5-6-11(10)8(3)7(2)9(12)13-4/h5,7-8H,1,6H2,2-4H3
InChIKeyBVURBUHRYDIABG-UHFFFAOYSA-N
MW205.68 g/mol
LogP1.83
Rot. Bonds5

About methyl 3-[chloro(prop-2-enyl)amino]-2-methylbutanoate

methyl 3-[chloro(prop-2-enyl)amino]-2-methylbutanoate (PubChem CID 134994042) has the molecular formula C9H16ClNO2 and a molecular weight of 205.68 g/mol. Its IUPAC name is methyl 3-[chloro(prop-2-enyl)amino]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[chloro(prop-2-enyl)amino]-2-methylbutanoate
PubChem CID134994042
Molecular FormulaC9H16ClNO2
Molecular Weight205.68 g/mol
Exact Mass205.09
IUPAC Namemethyl 3-[chloro(prop-2-enyl)amino]-2-methylbutanoate
SMILESC=CCN(Cl)C(C)C(C)C(=O)OC
InChIInChI=1S/C9H16ClNO2/c1-5-6-11(10)8(3)7(2)9(12)13-4/h5,7-8H,1,6H2,2-4H3
InChIKeyBVURBUHRYDIABG-UHFFFAOYSA-N
XLogP1.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.68
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[chloro(prop-2-enyl)amino]-2-methylbutanoate?
The IUPAC name of methyl 3-[chloro(prop-2-enyl)amino]-2-methylbutanoate (CID 134994042) is methyl 3-[chloro(prop-2-enyl)amino]-2-methylbutanoate.
What is the SMILES notation for methyl 3-[chloro(prop-2-enyl)amino]-2-methylbutanoate?
The canonical SMILES for methyl 3-[chloro(prop-2-enyl)amino]-2-methylbutanoate is C=CCN(Cl)C(C)C(C)C(=O)OC.
What is the InChIKey of methyl 3-[chloro(prop-2-enyl)amino]-2-methylbutanoate?
The InChIKey is BVURBUHRYDIABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO2/c1-5-6-11(10)8(3)7(2)9(12)13-4/h5,7-8H,1,6H2,2-4H3.
What are the key properties of methyl 3-[chloro(prop-2-enyl)amino]-2-methylbutanoate?
methyl 3-[chloro(prop-2-enyl)amino]-2-methylbutanoate has a molecular weight of 205.68 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[chloro(prop-2-enyl)amino]-2-methylbutanoate is sourced from PubChem (CID 134994042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).