(1S,6S)-6-[(2-ethoxy-4-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C16H18FNO4 — CID 94184974

IUPAC(1S,6S)-6-[(2-ethoxy-4-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOc1cc(F)ccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C16H18FNO4/c1-2-22-14-9-10(17)7-8-13(14)18-15(19)11-5-3-4-6-12(11)16(20)21/h3-4,7-9,11-12H,2,5-6H2,1H3,(H,18,19)(H,20,21)/t11-,12-/m0/s1
InChIKeySDCBULDXAHPAPW-RYUDHWBXSA-N
MW307.32 g/mol
LogP2.83
Rot. Bonds5

About (1S,6S)-6-[(2-ethoxy-4-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-[(2-ethoxy-4-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 94184974) has the molecular formula C16H18FNO4 and a molecular weight of 307.32 g/mol. Its IUPAC name is (1S,6S)-6-[(2-ethoxy-4-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[(2-ethoxy-4-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID94184974
Molecular FormulaC16H18FNO4
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name(1S,6S)-6-[(2-ethoxy-4-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOc1cc(F)ccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C16H18FNO4/c1-2-22-14-9-10(17)7-8-13(14)18-15(19)11-5-3-4-6-12(11)16(20)21/h3-4,7-9,11-12H,2,5-6H2,1H3,(H,18,19)(H,20,21)/t11-,12-/m0/s1
InChIKeySDCBULDXAHPAPW-RYUDHWBXSA-N
XLogP2.83
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethoxy-4-fluorophenyl)-2-methylpyrrolidine-3-carboxamide
CID 79388668
(1S,6S)-6-[(4-methyl-2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 94184908
6-[(4-fluoro-2-iodophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 79769289
N-(2-ethoxy-4-fluorophenyl)-4-(ethylamino)oxolane-3-carboxamide
CID 66259259
(1R,6R)-6-[(2,5-diethoxy-4-morpholin-4-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1139568
2-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119185192
6-[(2-methoxy-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60934329
(1S,6S)-6-[[4-ethoxy-3-(hydroxymethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 94381179
2-[(2-ethoxy-4-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103978084
(3R)-N-(2-ethoxy-4-fluorophenyl)piperidine-3-carboxamide
CID 81124349
6-[[4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785731
N-(2-ethoxy-4-fluorophenyl)-5-oxopiperazine-2-carboxamide
CID 107434659

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[(2-ethoxy-4-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[(2-ethoxy-4-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 94184974) is (1S,6S)-6-[(2-ethoxy-4-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[(2-ethoxy-4-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[(2-ethoxy-4-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCOc1cc(F)ccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6S)-6-[(2-ethoxy-4-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is SDCBULDXAHPAPW-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H18FNO4/c1-2-22-14-9-10(17)7-8-13(14)18-15(19)11-5-3-4-6-12(11)16(20)21/h3-4,7-9,11-12H,2,5-6H2,1H3,(H,18,19)(H,20,21)/t11-,12-/m0/s1.
What are the key properties of (1S,6S)-6-[(2-ethoxy-4-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-[(2-ethoxy-4-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 307.32 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[(2-ethoxy-4-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 94184974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).