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

C14H22N2O5S — CID 122008854

IUPAC(3aS,6aR)-2-[(1,1-dioxothian-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(NC1CCCS(=O)(=O)C1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C14H22N2O5S/c17-12(18)14-5-1-3-10(14)7-16(9-14)13(19)15-11-4-2-6-22(20,21)8-11/h10-11H,1-9H2,(H,15,19)(H,17,18)/t10-,11?,14+/m0/s1
InChIKeyHFFQHJVCHYJUJB-PFSRQVJMSA-N
MW330.41 g/mol
LogP0.46
Rot. Bonds2

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

(3aS,6aR)-2-[(1,1-dioxothian-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122008854) has the molecular formula C14H22N2O5S and a molecular weight of 330.41 g/mol. Its IUPAC name is (3aS,6aR)-2-[(1,1-dioxothian-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[(1,1-dioxothian-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122008854
Molecular FormulaC14H22N2O5S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name(3aS,6aR)-2-[(1,1-dioxothian-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(NC1CCCS(=O)(=O)C1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C14H22N2O5S/c17-12(18)14-5-1-3-10(14)7-16(9-14)13(19)15-11-4-2-6-22(20,21)8-11/h10-11H,1-9H2,(H,15,19)(H,17,18)/t10-,11?,14+/m0/s1
InChIKeyHFFQHJVCHYJUJB-PFSRQVJMSA-N
XLogP0.46
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aR)-2-[(3-tert-butylcyclobutyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122015426
(3aS,6aR)-2-(ethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122052749
(3aS,6aR)-2-(5-oxaspiro[3.5]nonan-8-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122007075
N-(1,1-dioxothian-3-yl)pyrrolidine-1-carboxamide
CID 115629618
(3aS,6aR)-2-[[(1R,2S)-2-cyclopropylcyclopropyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122012787
(3aS,6aR)-2-[di(cyclobutyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122014136
1-[(1,1-dioxothian-3-yl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63923768
(3aS,6aR)-2-[(2-propan-2-yloxan-4-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122008815
(3aS,6aR)-2-[(1-cyclopropylcyclobutyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122007561
(3aS,6aR)-2-[[1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122013625
(3aS,6aR)-2-[[3-[carboxymethyl(ethyl)amino]cyclobutyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122026359
(3aS,6aR)-2-[2-(1-hydroxycyclobutyl)ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122013769

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(1,1-dioxothian-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[(1,1-dioxothian-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122008854) is (3aS,6aR)-2-[(1,1-dioxothian-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[(1,1-dioxothian-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[(1,1-dioxothian-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(NC1CCCS(=O)(=O)C1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[(1,1-dioxothian-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is HFFQHJVCHYJUJB-PFSRQVJMSA-N. The full InChI is InChI=1S/C14H22N2O5S/c17-12(18)14-5-1-3-10(14)7-16(9-14)13(19)15-11-4-2-6-22(20,21)8-11/h10-11H,1-9H2,(H,15,19)(H,17,18)/t10-,11?,14+/m0/s1.
What are the key properties of (3aS,6aR)-2-[(1,1-dioxothian-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[(1,1-dioxothian-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 330.41 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(1,1-dioxothian-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122008854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).