(3aS,6aR)-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C16H23N3O4S — CID 122005702

IUPAC(3aS,6aR)-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOC(C)c1nc(CNC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cs1
InChIInChI=1S/C16H23N3O4S/c1-10(23-2)13-18-12(8-24-13)6-17-15(22)19-7-11-4-3-5-16(11,9-19)14(20)21/h8,10-11H,3-7,9H2,1-2H3,(H,17,22)(H,20,21)/t10?,11-,16+/m0/s1
InChIKeyYXQOKGUSBHWPOO-NLONXFEPSA-N
MW353.44 g/mol
LogP2.25
Rot. Bonds5

About (3aS,6aR)-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122005702) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is (3aS,6aR)-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122005702
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name(3aS,6aR)-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOC(C)c1nc(CNC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cs1
InChIInChI=1S/C16H23N3O4S/c1-10(23-2)13-18-12(8-24-13)6-17-15(22)19-7-11-4-3-5-16(11,9-19)14(20)21/h8,10-11H,3-7,9H2,1-2H3,(H,17,22)(H,20,21)/t10?,11-,16+/m0/s1
InChIKeyYXQOKGUSBHWPOO-NLONXFEPSA-N
XLogP2.25
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122015201
(3aS,6aR)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122014850
(3aS,6aR)-2-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122016256
(3aS,6aR)-2-[(3-methyl-4-pyridinyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122010964
(3aS,6aR)-2-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122016341
(3aS,6aR)-2-[(4-methyl-2-methylsulfanylphenyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122006139
(3aS,6aR)-2-[(6-propoxy-3-pyridinyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122001321
(3aS,6aR)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682933
(3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122052754
(3aS,6aR)-2-[(2-cyclopropyl-2-methoxypropyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122014959
(3aS,6aR)-2-[(1-cyclopropylcyclobutyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122007561
(3aS,6aR)-2-[1-(4-pyridin-4-ylphenyl)ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122004711

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122005702) is (3aS,6aR)-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is COC(C)c1nc(CNC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cs1.
What is the InChIKey of (3aS,6aR)-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is YXQOKGUSBHWPOO-NLONXFEPSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-10(23-2)13-18-12(8-24-13)6-17-15(22)19-7-11-4-3-5-16(11,9-19)14(20)21/h8,10-11H,3-7,9H2,1-2H3,(H,17,22)(H,20,21)/t10?,11-,16+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 353.44 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122005702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).