butan-2-yl 6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

C19H25NO3 — CID 2915109

IUPACbutan-2-yl 6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCCC(C)OC(=O)C1CC=CCC1C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C19H25NO3/c1-4-14(3)23-19(22)17-8-6-5-7-16(17)18(21)20-15-11-9-13(2)10-12-15/h5-6,9-12,14,16-17H,4,7-8H2,1-3H3,(H,20,21)
InChIKeyTYGPEXZRJYGQCT-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.86
Rot. Bonds5

About butan-2-yl 6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

butan-2-yl 6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 2915109) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is butan-2-yl 6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID2915109
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Namebutan-2-yl 6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCCC(C)OC(=O)C1CC=CCC1C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C19H25NO3/c1-4-14(3)23-19(22)17-8-6-5-7-16(17)18(21)20-15-11-9-13(2)10-12-15/h5-6,9-12,14,16-17H,4,7-8H2,1-3H3,(H,20,21)
InChIKeyTYGPEXZRJYGQCT-UHFFFAOYSA-N
XLogP3.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of butan-2-yl 6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (CID 2915109) is butan-2-yl 6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for butan-2-yl 6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for butan-2-yl 6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is CCC(C)OC(=O)C1CC=CCC1C(=O)Nc1ccc(C)cc1.
What is the InChIKey of butan-2-yl 6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is TYGPEXZRJYGQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-4-14(3)23-19(22)17-8-6-5-7-16(17)18(21)20-15-11-9-13(2)10-12-15/h5-6,9-12,14,16-17H,4,7-8H2,1-3H3,(H,20,21).
What are the key properties of butan-2-yl 6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
butan-2-yl 6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 315.41 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 2915109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).