(1R,6S)-6-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C19H22N2O5 — CID 95570309

IUPAC(1R,6S)-6-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1cc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)ccc1N1CCCC1=O
InChIInChI=1S/C19H22N2O5/c1-26-16-11-12(8-9-15(16)21-10-4-7-17(21)22)20-18(23)13-5-2-3-6-14(13)19(24)25/h2-3,8-9,11,13-14H,4-7,10H2,1H3,(H,20,23)(H,24,25)/t13-,14+/m0/s1
InChIKeyFZQLMLSZQZVWKG-UONOGXRCSA-N
MW358.39 g/mol
LogP2.43
Rot. Bonds5

About (1R,6S)-6-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1R,6S)-6-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 95570309) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is (1R,6S)-6-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID95570309
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name(1R,6S)-6-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1cc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)ccc1N1CCCC1=O
InChIInChI=1S/C19H22N2O5/c1-26-16-11-12(8-9-15(16)21-10-4-7-17(21)22)20-18(23)13-5-2-3-6-14(13)19(24)25/h2-3,8-9,11,13-14H,4-7,10H2,1H3,(H,20,23)(H,24,25)/t13-,14+/m0/s1
InChIKeyFZQLMLSZQZVWKG-UONOGXRCSA-N
XLogP2.43
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,6S)-6-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid with MolForge

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Related Compounds

2-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119180002
cis-(1R,2S)-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-2-nitrocyclopropane-1-carboxamide
CID 52537440
3-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 42950225
3-[3-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-3-oxopropanoic acid
CID 62232072
(2R)-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-2-carboxamide
CID 119699368
N-(3,4-dimethylphenyl)-N'-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679388
N'-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-N-(4-methoxyphenyl)oxamide
CID 30679370
9-amino-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120984649
(2R)-2-amino-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]propanamide;hydrochloride
CID 119276490
4-methoxy-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 7686632
4-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122075180
N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dimethylbenzamide
CID 7686708

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 95570309) is (1R,6S)-6-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is COc1cc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)ccc1N1CCCC1=O.
What is the InChIKey of (1R,6S)-6-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is FZQLMLSZQZVWKG-UONOGXRCSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-26-16-11-12(8-9-15(16)21-10-4-7-17(21)22)20-18(23)13-5-2-3-6-14(13)19(24)25/h2-3,8-9,11,13-14H,4-7,10H2,1H3,(H,20,23)(H,24,25)/t13-,14+/m0/s1.
What are the key properties of (1R,6S)-6-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 358.39 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 95570309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).