propan-2-yl (1R,6S)-6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

C18H23NO4 — CID 727108

IUPACpropan-2-yl (1R,6S)-6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCOc1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)OC(C)C)cc1
InChIInChI=1S/C18H23NO4/c1-12(2)23-18(21)16-7-5-4-6-15(16)17(20)19-13-8-10-14(22-3)11-9-13/h4-5,8-12,15-16H,6-7H2,1-3H3,(H,19,20)/t15-,16+/m0/s1
InChIKeyDDVHRCATRXRXNH-JKSUJKDBSA-N
MW317.39 g/mol
LogP3.17
Rot. Bonds5

About propan-2-yl (1R,6S)-6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

propan-2-yl (1R,6S)-6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 727108) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is propan-2-yl (1R,6S)-6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1R,6S)-6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID727108
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Namepropan-2-yl (1R,6S)-6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCOc1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)OC(C)C)cc1
InChIInChI=1S/C18H23NO4/c1-12(2)23-18(21)16-7-5-4-6-15(16)17(20)19-13-8-10-14(22-3)11-9-13/h4-5,8-12,15-16H,6-7H2,1-3H3,(H,19,20)/t15-,16+/m0/s1
InChIKeyDDVHRCATRXRXNH-JKSUJKDBSA-N
XLogP3.17
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.17
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 6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4020977
butan-2-yl 6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 25239841
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
dipropan-2-yl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate
CID 135076084
(1R,6S)-N-(4-methoxyphenyl)-6-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboxamide
CID 728952
4-[[(1S,6R)-6-[(2S)-butan-2-yl]oxycarbonylcyclohex-3-ene-1-carbonyl]amino]benzoate
CID 11893379
6-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22784698
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
(1S,6R)-6-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1306107
(1R,2R)-N-(4-methoxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 100939210

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1R,6S)-6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of propan-2-yl (1R,6S)-6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (CID 727108) is propan-2-yl (1R,6S)-6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for propan-2-yl (1R,6S)-6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for propan-2-yl (1R,6S)-6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is COc1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl (1R,6S)-6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is DDVHRCATRXRXNH-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H23NO4/c1-12(2)23-18(21)16-7-5-4-6-15(16)17(20)19-13-8-10-14(22-3)11-9-13/h4-5,8-12,15-16H,6-7H2,1-3H3,(H,19,20)/t15-,16+/m0/s1.
What are the key properties of propan-2-yl (1R,6S)-6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
propan-2-yl (1R,6S)-6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1R,6S)-6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 727108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).