(3aS,6aR)-2-(1,4-dithian-2-ylmethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C14H22N2O3S2 — CID 122005830

IUPAC(3aS,6aR)-2-(1,4-dithian-2-ylmethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(NCC1CSCCS1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C14H22N2O3S2/c17-12(18)14-3-1-2-10(14)7-16(9-14)13(19)15-6-11-8-20-4-5-21-11/h10-11H,1-9H2,(H,15,19)(H,17,18)/t10-,11?,14+/m0/s1
InChIKeyVWELQYISGBFPJX-PFSRQVJMSA-N
MW330.48 g/mol
LogP1.73
Rot. Bonds3

About (3aS,6aR)-2-(1,4-dithian-2-ylmethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-(1,4-dithian-2-ylmethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122005830) has the molecular formula C14H22N2O3S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is (3aS,6aR)-2-(1,4-dithian-2-ylmethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(1,4-dithian-2-ylmethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122005830
Molecular FormulaC14H22N2O3S2
Molecular Weight330.48 g/mol
Exact Mass330.11
IUPAC Name(3aS,6aR)-2-(1,4-dithian-2-ylmethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(NCC1CSCCS1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C14H22N2O3S2/c17-12(18)14-3-1-2-10(14)7-16(9-14)13(19)15-6-11-8-20-4-5-21-11/h10-11H,1-9H2,(H,15,19)(H,17,18)/t10-,11?,14+/m0/s1
InChIKeyVWELQYISGBFPJX-PFSRQVJMSA-N
XLogP1.73
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aR)-2-(ethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122052749
(3aS,6aR)-2-[2-(1-hydroxycyclobutyl)ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122013769
(3aS,6aR)-2-[(1-cyclopropylcyclobutyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122007561
(3aS,6aR)-2-[(4-cyanocyclohexyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122013257
(3aS,6aR)-2-(2-tert-butylsulfanylethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122000382
(3aS,6aR)-2-[2-(1-fluorocyclobutyl)ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122014320
N-[[(2S)-1,4-dithian-2-yl]methyl]-1-thia-4-azaspiro[5.5]undecane-4-carboxamide
CID 99632792
(3aS,6aR)-2-[2-(methylsulfamoyl)ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122011121
(3aS,6aR)-2-[(2-morpholin-4-yl-2-oxoethyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122009171
(3aS,6aR)-2-[2-(2,6-dimethyloxan-4-yl)ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122013663
(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-[(2-cyclopropyl-2-methoxypropyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122014959

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(1,4-dithian-2-ylmethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(1,4-dithian-2-ylmethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122005830) is (3aS,6aR)-2-(1,4-dithian-2-ylmethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(1,4-dithian-2-ylmethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(1,4-dithian-2-ylmethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(NCC1CSCCS1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-(1,4-dithian-2-ylmethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is VWELQYISGBFPJX-PFSRQVJMSA-N. The full InChI is InChI=1S/C14H22N2O3S2/c17-12(18)14-3-1-2-10(14)7-16(9-14)13(19)15-6-11-8-20-4-5-21-11/h10-11H,1-9H2,(H,15,19)(H,17,18)/t10-,11?,14+/m0/s1.
What are the key properties of (3aS,6aR)-2-(1,4-dithian-2-ylmethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(1,4-dithian-2-ylmethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 330.48 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(1,4-dithian-2-ylmethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122005830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).