methyl 4-[[(Z)-2-methylpent-2-enoyl]amino]cyclohexane-1-carboxylate

C14H23NO3 — CID 113232924

IUPACmethyl 4-[[(Z)-2-methylpent-2-enoyl]amino]cyclohexane-1-carboxylate
SMILESCC/C=C(/C)C(=O)NC1CCC(C(=O)OC)CC1
InChIInChI=1S/C14H23NO3/c1-4-5-10(2)13(16)15-12-8-6-11(7-9-12)14(17)18-3/h5,11-12H,4,6-9H2,1-3H3,(H,15,16)/b10-5-
InChIKeyOPLUWVZWFPQJHA-YHYXMXQVSA-N
MW253.34 g/mol
LogP2.19
Rot. Bonds4

About methyl 4-[[(Z)-2-methylpent-2-enoyl]amino]cyclohexane-1-carboxylate

methyl 4-[[(Z)-2-methylpent-2-enoyl]amino]cyclohexane-1-carboxylate (PubChem CID 113232924) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is methyl 4-[[(Z)-2-methylpent-2-enoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(Z)-2-methylpent-2-enoyl]amino]cyclohexane-1-carboxylate
PubChem CID113232924
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Namemethyl 4-[[(Z)-2-methylpent-2-enoyl]amino]cyclohexane-1-carboxylate
SMILESCC/C=C(/C)C(=O)NC1CCC(C(=O)OC)CC1
InChIInChI=1S/C14H23NO3/c1-4-5-10(2)13(16)15-12-8-6-11(7-9-12)14(17)18-3/h5,11-12H,4,6-9H2,1-3H3,(H,15,16)/b10-5-
InChIKeyOPLUWVZWFPQJHA-YHYXMXQVSA-N
XLogP2.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.19
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 4-[[(Z)-2-methylpent-2-enoyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[(Z)-2-methylpent-2-enoyl]amino]cyclohexane-1-carboxylate (CID 113232924) is methyl 4-[[(Z)-2-methylpent-2-enoyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[(Z)-2-methylpent-2-enoyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[(Z)-2-methylpent-2-enoyl]amino]cyclohexane-1-carboxylate is CC/C=C(/C)C(=O)NC1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 4-[[(Z)-2-methylpent-2-enoyl]amino]cyclohexane-1-carboxylate?
The InChIKey is OPLUWVZWFPQJHA-YHYXMXQVSA-N. The full InChI is InChI=1S/C14H23NO3/c1-4-5-10(2)13(16)15-12-8-6-11(7-9-12)14(17)18-3/h5,11-12H,4,6-9H2,1-3H3,(H,15,16)/b10-5-.
What are the key properties of methyl 4-[[(Z)-2-methylpent-2-enoyl]amino]cyclohexane-1-carboxylate?
methyl 4-[[(Z)-2-methylpent-2-enoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(Z)-2-methylpent-2-enoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 113232924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).