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

C19H25NO4 — CID 25239841

IUPACbutan-2-yl 6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCCC(C)OC(=O)C1CC=CCC1C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C19H25NO4/c1-4-13(2)24-19(22)17-8-6-5-7-16(17)18(21)20-14-9-11-15(23-3)12-10-14/h5-6,9-13,16-17H,4,7-8H2,1-3H3,(H,20,21)
InChIKeyMOIDFAHAKOBHFD-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.56
Rot. Bonds6

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

butan-2-yl 6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 25239841) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is butan-2-yl 6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID25239841
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Namebutan-2-yl 6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCCC(C)OC(=O)C1CC=CCC1C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C19H25NO4/c1-4-13(2)24-19(22)17-8-6-5-7-16(17)18(21)20-14-9-11-15(23-3)12-10-14/h5-6,9-13,16-17H,4,7-8H2,1-3H3,(H,20,21)
InChIKeyMOIDFAHAKOBHFD-UHFFFAOYSA-N
XLogP3.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (1R,6S)-6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 727108
propan-2-yl 6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4020977
4-[[(1S,6R)-6-[(2S)-butan-2-yl]oxycarbonylcyclohex-3-ene-1-carbonyl]amino]benzoate
CID 11893379
propan-2-yl (1R,6S)-6-[(4-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 727155
propan-2-yl (1S,6R)-6-[(4-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 727158
[(2S)-butan-2-yl] (1R,6S)-6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 11917216
[(2S)-butan-2-yl] (1S,6S)-6-[(3-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 5499204
(1R,6S)-N-(4-methoxyphenyl)-6-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboxamide
CID 728952
6-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22784698
1-N-(4-methoxyphenyl)-2-N-(3-methylbutyl)cyclopropane-1,2-dicarboxamide
CID 109139937
2-[(4-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270389
trans-[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 26769254

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of butan-2-yl 6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (CID 25239841) is butan-2-yl 6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for butan-2-yl 6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for butan-2-yl 6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is CCC(C)OC(=O)C1CC=CCC1C(=O)Nc1ccc(OC)cc1.
What is the InChIKey of butan-2-yl 6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is MOIDFAHAKOBHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-4-13(2)24-19(22)17-8-6-5-7-16(17)18(21)20-14-9-11-15(23-3)12-10-14/h5-6,9-13,16-17H,4,7-8H2,1-3H3,(H,20,21).
What are the key properties of butan-2-yl 6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
butan-2-yl 6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 25239841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).