ethyl (E)-4-(propan-2-ylamino)but-2-enoate

C9H17NO2 — CID 19778141

IUPACethyl (E)-4-(propan-2-ylamino)but-2-enoate
SMILESCCOC(=O)/C=C/CNC(C)C
InChIInChI=1S/C9H17NO2/c1-4-12-9(11)6-5-7-10-8(2)3/h5-6,8,10H,4,7H2,1-3H3/b6-5+
InChIKeySAVZZPKYHFVBBR-AATRIKPKSA-N
MW171.24 g/mol
LogP1.10
Rot. Bonds5

About ethyl (E)-4-(propan-2-ylamino)but-2-enoate

ethyl (E)-4-(propan-2-ylamino)but-2-enoate (PubChem CID 19778141) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is ethyl (E)-4-(propan-2-ylamino)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(propan-2-ylamino)but-2-enoate
PubChem CID19778141
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nameethyl (E)-4-(propan-2-ylamino)but-2-enoate
SMILESCCOC(=O)/C=C/CNC(C)C
InChIInChI=1S/C9H17NO2/c1-4-12-9(11)6-5-7-10-8(2)3/h5-6,8,10H,4,7H2,1-3H3/b6-5+
InChIKeySAVZZPKYHFVBBR-AATRIKPKSA-N
XLogP1.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.10
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(propan-2-ylamino)but-2-enoate?
The IUPAC name of ethyl (E)-4-(propan-2-ylamino)but-2-enoate (CID 19778141) is ethyl (E)-4-(propan-2-ylamino)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(propan-2-ylamino)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(propan-2-ylamino)but-2-enoate is CCOC(=O)/C=C/CNC(C)C.
What is the InChIKey of ethyl (E)-4-(propan-2-ylamino)but-2-enoate?
The InChIKey is SAVZZPKYHFVBBR-AATRIKPKSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-12-9(11)6-5-7-10-8(2)3/h5-6,8,10H,4,7H2,1-3H3/b6-5+.
What are the key properties of ethyl (E)-4-(propan-2-ylamino)but-2-enoate?
ethyl (E)-4-(propan-2-ylamino)but-2-enoate has a molecular weight of 171.24 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(propan-2-ylamino)but-2-enoate is sourced from PubChem (CID 19778141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).