(1S,2R,3R,4R)-3-(2,3-dihydrothiophen-2-ylmethylcarbamoyl)-1,4-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H21NO3S — CID 70856677

IUPAC(1S,2R,3R,4R)-3-(2,3-dihydrothiophen-2-ylmethylcarbamoyl)-1,4-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@]12C=C[C@](C)(C1)[C@H](C(=O)O)[C@H]2C(=O)NCC1CC=CS1
InChIInChI=1S/C16H21NO3S/c1-15-5-6-16(2,9-15)12(14(19)20)11(15)13(18)17-8-10-4-3-7-21-10/h3,5-7,10-12H,4,8-9H2,1-2H3,(H,17,18)(H,19,20)/t10?,11-,12-,15-,16+/m0/s1
InChIKeyPZHWLYDDHPWPSP-WEOYIWIVSA-N
MW307.42 g/mol
LogP2.42
Rot. Bonds4

About (1S,2R,3R,4R)-3-(2,3-dihydrothiophen-2-ylmethylcarbamoyl)-1,4-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2R,3R,4R)-3-(2,3-dihydrothiophen-2-ylmethylcarbamoyl)-1,4-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 70856677) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is (1S,2R,3R,4R)-3-(2,3-dihydrothiophen-2-ylmethylcarbamoyl)-1,4-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4R)-3-(2,3-dihydrothiophen-2-ylmethylcarbamoyl)-1,4-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID70856677
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name(1S,2R,3R,4R)-3-(2,3-dihydrothiophen-2-ylmethylcarbamoyl)-1,4-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@]12C=C[C@](C)(C1)[C@H](C(=O)O)[C@H]2C(=O)NCC1CC=CS1
InChIInChI=1S/C16H21NO3S/c1-15-5-6-16(2,9-15)12(14(19)20)11(15)13(18)17-8-10-4-3-7-21-10/h3,5-7,10-12H,4,8-9H2,1-2H3,(H,17,18)(H,19,20)/t10?,11-,12-,15-,16+/m0/s1
InChIKeyPZHWLYDDHPWPSP-WEOYIWIVSA-N
XLogP2.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,4R)-3-(2,3-dihydrothiophen-2-ylmethylcarbamoyl)-1,4-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Related Compounds

3-(Butylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3262185
3-((1,1-Dioxidotetrahydrothiophen-3-yl)carbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 648172
3-Isobutylcarbamoyl-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 652879
3-{[(2-Ethylhexyl)amino]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2932464
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(((2-oxotetrahydro-3-thienyl)amino)carbonyl)-
CID 3064726
3-[(Heptylamino)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4380113
(2R,3S)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106426727
3-[2-(Trifluoromethylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106426729
(1S,2R,3S,4R)-2-methyl-3-[[(1R,6R)-6-(trifluoromethyl)cyclohex-3-en-1-yl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 167829458
3-[(Hexylamino)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2827340
3-(Ethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3252791
3-(Octylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3378111

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-3-(2,3-dihydrothiophen-2-ylmethylcarbamoyl)-1,4-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4R)-3-(2,3-dihydrothiophen-2-ylmethylcarbamoyl)-1,4-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 70856677) is (1S,2R,3R,4R)-3-(2,3-dihydrothiophen-2-ylmethylcarbamoyl)-1,4-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4R)-3-(2,3-dihydrothiophen-2-ylmethylcarbamoyl)-1,4-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4R)-3-(2,3-dihydrothiophen-2-ylmethylcarbamoyl)-1,4-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C[C@]12C=C[C@](C)(C1)[C@H](C(=O)O)[C@H]2C(=O)NCC1CC=CS1.
What is the InChIKey of (1S,2R,3R,4R)-3-(2,3-dihydrothiophen-2-ylmethylcarbamoyl)-1,4-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is PZHWLYDDHPWPSP-WEOYIWIVSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-15-5-6-16(2,9-15)12(14(19)20)11(15)13(18)17-8-10-4-3-7-21-10/h3,5-7,10-12H,4,8-9H2,1-2H3,(H,17,18)(H,19,20)/t10?,11-,12-,15-,16+/m0/s1.
What are the key properties of (1S,2R,3R,4R)-3-(2,3-dihydrothiophen-2-ylmethylcarbamoyl)-1,4-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3R,4R)-3-(2,3-dihydrothiophen-2-ylmethylcarbamoyl)-1,4-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 307.42 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-3-(2,3-dihydrothiophen-2-ylmethylcarbamoyl)-1,4-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 70856677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).