methyl (E)-3-(4-methoxybutan-2-ylamino)prop-2-enoate

C9H17NO3 — CID 103254877

IUPACmethyl (E)-3-(4-methoxybutan-2-ylamino)prop-2-enoate
SMILESCOCCC(C)N/C=C/C(=O)OC
InChIInChI=1S/C9H17NO3/c1-8(5-7-12-2)10-6-4-9(11)13-3/h4,6,8,10H,5,7H2,1-3H3/b6-4+
InChIKeyBTJPWOJXMKWLSZ-GQCTYLIASA-N
MW187.24 g/mol
LogP0.69
Rot. Bonds6

About methyl (E)-3-(4-methoxybutan-2-ylamino)prop-2-enoate

methyl (E)-3-(4-methoxybutan-2-ylamino)prop-2-enoate (PubChem CID 103254877) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl (E)-3-(4-methoxybutan-2-ylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-methoxybutan-2-ylamino)prop-2-enoate
PubChem CID103254877
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namemethyl (E)-3-(4-methoxybutan-2-ylamino)prop-2-enoate
SMILESCOCCC(C)N/C=C/C(=O)OC
InChIInChI=1S/C9H17NO3/c1-8(5-7-12-2)10-6-4-9(11)13-3/h4,6,8,10H,5,7H2,1-3H3/b6-4+
InChIKeyBTJPWOJXMKWLSZ-GQCTYLIASA-N
XLogP0.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-methoxybutan-2-ylamino)prop-2-enoate?
The IUPAC name of methyl (E)-3-(4-methoxybutan-2-ylamino)prop-2-enoate (CID 103254877) is methyl (E)-3-(4-methoxybutan-2-ylamino)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-methoxybutan-2-ylamino)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-methoxybutan-2-ylamino)prop-2-enoate is COCCC(C)N/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-3-(4-methoxybutan-2-ylamino)prop-2-enoate?
The InChIKey is BTJPWOJXMKWLSZ-GQCTYLIASA-N. The full InChI is InChI=1S/C9H17NO3/c1-8(5-7-12-2)10-6-4-9(11)13-3/h4,6,8,10H,5,7H2,1-3H3/b6-4+.
What are the key properties of methyl (E)-3-(4-methoxybutan-2-ylamino)prop-2-enoate?
methyl (E)-3-(4-methoxybutan-2-ylamino)prop-2-enoate has a molecular weight of 187.24 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-methoxybutan-2-ylamino)prop-2-enoate is sourced from PubChem (CID 103254877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).