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

C19H25NO4 — CID 727158

IUPACpropan-2-yl (1S,6R)-6-[(4-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCCOc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)OC(C)C)cc1
InChIInChI=1S/C19H25NO4/c1-4-23-15-11-9-14(10-12-15)20-18(21)16-7-5-6-8-17(16)19(22)24-13(2)3/h5-6,9-13,16-17H,4,7-8H2,1-3H3,(H,20,21)/t16-,17+/m1/s1
InChIKeyPCMLSEOBAQWQND-SJORKVTESA-N
MW331.41 g/mol
LogP3.56
Rot. Bonds6

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

propan-2-yl (1S,6R)-6-[(4-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 727158) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is propan-2-yl (1S,6R)-6-[(4-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1S,6R)-6-[(4-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID727158
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Namepropan-2-yl (1S,6R)-6-[(4-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCCOc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)OC(C)C)cc1
InChIInChI=1S/C19H25NO4/c1-4-23-15-11-9-14(10-12-15)20-18(21)16-7-5-6-8-17(16)19(22)24-13(2)3/h5-6,9-13,16-17H,4,7-8H2,1-3H3,(H,20,21)/t16-,17+/m1/s1
InChIKeyPCMLSEOBAQWQND-SJORKVTESA-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-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 727155
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
butan-2-yl 6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 25239841
4-[[(1S,6R)-6-[(2S)-butan-2-yl]oxycarbonylcyclohex-3-ene-1-carbonyl]amino]benzoate
CID 11893379
1-N-butan-2-yl-2-N-(4-ethoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109131727
dipropan-2-yl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate
CID 135076084
1-N-(4-chlorophenyl)-2-N-(4-ethoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109142941
(1R,2R,4S)-N-(4-ethoxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 839866
(1S,2S,4S)-N-(4-ethoxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7101788
N-[4-(4-ethoxyphenoxy)phenyl]cyclopropanecarboxamide
CID 2446885
methyl 4-[[2-[(4-ethoxyphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109143528

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1S,6R)-6-[(4-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of propan-2-yl (1S,6R)-6-[(4-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (CID 727158) is propan-2-yl (1S,6R)-6-[(4-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for propan-2-yl (1S,6R)-6-[(4-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for propan-2-yl (1S,6R)-6-[(4-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is CCOc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl (1S,6R)-6-[(4-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is PCMLSEOBAQWQND-SJORKVTESA-N. The full InChI is InChI=1S/C19H25NO4/c1-4-23-15-11-9-14(10-12-15)20-18(21)16-7-5-6-8-17(16)19(22)24-13(2)3/h5-6,9-13,16-17H,4,7-8H2,1-3H3,(H,20,21)/t16-,17+/m1/s1.
What are the key properties of propan-2-yl (1S,6R)-6-[(4-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
propan-2-yl (1S,6R)-6-[(4-ethoxyphenyl)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 propan-2-yl (1S,6R)-6-[(4-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 727158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).