(1R,2S,3S,4R)-3-[[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C18H24N2O3S — CID 99773931

IUPAC(1R,2S,3S,4R)-3-[[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@H](NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2)c1nc(C(C)(C)C)cs1
InChIInChI=1S/C18H24N2O3S/c1-9(16-20-12(8-24-16)18(2,3)4)19-15(21)13-10-5-6-11(7-10)14(13)17(22)23/h5-6,8-11,13-14H,7H2,1-4H3,(H,19,21)(H,22,23)/t9-,10-,11-,13-,14-/m0/s1
InChIKeySKVKXMMKOIRSNH-GRLWGSQLSA-N
MW348.47 g/mol
LogP3.14
Rot. Bonds4

About (1R,2S,3S,4R)-3-[[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3S,4R)-3-[[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 99773931) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-[[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID99773931
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name(1R,2S,3S,4R)-3-[[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@H](NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2)c1nc(C(C)(C)C)cs1
InChIInChI=1S/C18H24N2O3S/c1-9(16-20-12(8-24-16)18(2,3)4)19-15(21)13-10-5-6-11(7-10)14(13)17(22)23/h5-6,8-11,13-14H,7H2,1-4H3,(H,19,21)(H,22,23)/t9-,10-,11-,13-,14-/m0/s1
InChIKeySKVKXMMKOIRSNH-GRLWGSQLSA-N
XLogP3.14
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,4R)-3-[[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Related Compounds

N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]cyclopentanecarboxamide
CID 56782260
3-[[(1S)-1-thiophen-2-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 81392981
(2R,3S)-3-(3,3-dimethylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114092865
3-(1-pyridin-2-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43529021
(1R,2S,3S,4R)-3-[[(1S)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152611
(1R,2S,3R,4R)-3-[[(1R)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152610
3-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 81395475
(1R,2S,3S,4R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98295870
(2R,3S)-3-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106208636
(1R,2S,3S,4R)-3-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98310901
(2R,3S)-N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylmorpholine-3-carboxamide;dihydrochloride
CID 120941258
2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380398

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-3-[[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 99773931) is (1R,2S,3S,4R)-3-[[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-[[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-[[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C[C@H](NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2)c1nc(C(C)(C)C)cs1.
What is the InChIKey of (1R,2S,3S,4R)-3-[[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is SKVKXMMKOIRSNH-GRLWGSQLSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-9(16-20-12(8-24-16)18(2,3)4)19-15(21)13-10-5-6-11(7-10)14(13)17(22)23/h5-6,8-11,13-14H,7H2,1-4H3,(H,19,21)(H,22,23)/t9-,10-,11-,13-,14-/m0/s1.
What are the key properties of (1R,2S,3S,4R)-3-[[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3S,4R)-3-[[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 348.47 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-[[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 99773931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).