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

C17H21NO5 — CID 94381179

IUPAC(1S,6S)-6-[[4-ethoxy-3-(hydroxymethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOc1ccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cc1CO
InChIInChI=1S/C17H21NO5/c1-2-23-15-8-7-12(9-11(15)10-19)18-16(20)13-5-3-4-6-14(13)17(21)22/h3-4,7-9,13-14,19H,2,5-6,10H2,1H3,(H,18,20)(H,21,22)/t13-,14-/m0/s1
InChIKeyREPWEZZPCCYPNT-KBPBESRZSA-N
MW319.36 g/mol
LogP2.18
Rot. Bonds6

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

(1S,6S)-6-[[4-ethoxy-3-(hydroxymethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 94381179) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is (1S,6S)-6-[[4-ethoxy-3-(hydroxymethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[[4-ethoxy-3-(hydroxymethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID94381179
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name(1S,6S)-6-[[4-ethoxy-3-(hydroxymethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOc1ccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cc1CO
InChIInChI=1S/C17H21NO5/c1-2-23-15-8-7-12(9-11(15)10-19)18-16(20)13-5-3-4-6-14(13)17(21)22/h3-4,7-9,13-14,19H,2,5-6,10H2,1H3,(H,18,20)(H,21,22)/t13-,14-/m0/s1
InChIKeyREPWEZZPCCYPNT-KBPBESRZSA-N
XLogP2.18
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-ethoxy-3-(hydroxymethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 56796645
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-methyloxolane-2-carboxamide
CID 81329971
3-[4-ethoxy-3-(hydroxymethyl)anilino]-3-oxopropanoic acid
CID 62231238
N-[4-ethoxy-3-(hydroxymethyl)phenyl]propanamide
CID 61015482
(2S)-N-[4-ethoxy-3-(hydroxymethyl)phenyl]oxolane-2-carboxamide
CID 93441465
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-2-methylpropanamide
CID 61015215
ethyl N-[4-ethoxy-3-(hydroxymethyl)phenyl]carbamate
CID 54903026
(1S,6S)-6-[(2-ethoxy-4-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 94184974
2-[(4-ethoxy-3-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60791430
(1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40537606
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3,3-dimethylbutanamide
CID 54903166
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-2,2-difluoroacetamide
CID 103513891

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[[4-ethoxy-3-(hydroxymethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[[4-ethoxy-3-(hydroxymethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 94381179) is (1S,6S)-6-[[4-ethoxy-3-(hydroxymethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[[4-ethoxy-3-(hydroxymethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[[4-ethoxy-3-(hydroxymethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCOc1ccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cc1CO.
What is the InChIKey of (1S,6S)-6-[[4-ethoxy-3-(hydroxymethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is REPWEZZPCCYPNT-KBPBESRZSA-N. The full InChI is InChI=1S/C17H21NO5/c1-2-23-15-8-7-12(9-11(15)10-19)18-16(20)13-5-3-4-6-14(13)17(21)22/h3-4,7-9,13-14,19H,2,5-6,10H2,1H3,(H,18,20)(H,21,22)/t13-,14-/m0/s1.
What are the key properties of (1S,6S)-6-[[4-ethoxy-3-(hydroxymethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-[[4-ethoxy-3-(hydroxymethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[[4-ethoxy-3-(hydroxymethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 94381179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).