methyl 1-[[(E)-but-2-enoyl]amino]cyclohexane-1-carboxylate

C12H19NO3 — CID 115279922

IUPACmethyl 1-[[(E)-but-2-enoyl]amino]cyclohexane-1-carboxylate
SMILESC/C=C/C(=O)NC1(C(=O)OC)CCCCC1
InChIInChI=1S/C12H19NO3/c1-3-7-10(14)13-12(11(15)16-2)8-5-4-6-9-12/h3,7H,4-6,8-9H2,1-2H3,(H,13,14)/b7-3+
InChIKeyBBYCFYCFNVDBRH-XVNBXDOJSA-N
MW225.29 g/mol
LogP1.55
Rot. Bonds3

About methyl 1-[[(E)-but-2-enoyl]amino]cyclohexane-1-carboxylate

methyl 1-[[(E)-but-2-enoyl]amino]cyclohexane-1-carboxylate (PubChem CID 115279922) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl 1-[[(E)-but-2-enoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(E)-but-2-enoyl]amino]cyclohexane-1-carboxylate
PubChem CID115279922
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namemethyl 1-[[(E)-but-2-enoyl]amino]cyclohexane-1-carboxylate
SMILESC/C=C/C(=O)NC1(C(=O)OC)CCCCC1
InChIInChI=1S/C12H19NO3/c1-3-7-10(14)13-12(11(15)16-2)8-5-4-6-9-12/h3,7H,4-6,8-9H2,1-2H3,(H,13,14)/b7-3+
InChIKeyBBYCFYCFNVDBRH-XVNBXDOJSA-N
XLogP1.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.55
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 methyl 1-[[(E)-but-2-enoyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[(E)-but-2-enoyl]amino]cyclohexane-1-carboxylate (CID 115279922) is methyl 1-[[(E)-but-2-enoyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[(E)-but-2-enoyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[(E)-but-2-enoyl]amino]cyclohexane-1-carboxylate is C/C=C/C(=O)NC1(C(=O)OC)CCCCC1.
What is the InChIKey of methyl 1-[[(E)-but-2-enoyl]amino]cyclohexane-1-carboxylate?
The InChIKey is BBYCFYCFNVDBRH-XVNBXDOJSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-7-10(14)13-12(11(15)16-2)8-5-4-6-9-12/h3,7H,4-6,8-9H2,1-2H3,(H,13,14)/b7-3+.
What are the key properties of methyl 1-[[(E)-but-2-enoyl]amino]cyclohexane-1-carboxylate?
methyl 1-[[(E)-but-2-enoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(E)-but-2-enoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 115279922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).