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

C18H22N2O5 — CID 120680676

IUPAC(3aS,6aR)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(CN1C[C@@H]2CCC[C@@]2(C(=O)O)C1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H22N2O5/c21-16(19-7-12-3-4-14-15(6-12)25-11-24-14)9-20-8-13-2-1-5-18(13,10-20)17(22)23/h3-4,6,13H,1-2,5,7-11H2,(H,19,21)(H,22,23)/t13-,18+/m0/s1
InChIKeyCOCSARQWUXTTEC-SCLBCKFNSA-N
MW346.38 g/mol
LogP1.22
Rot. Bonds5

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

(3aS,6aR)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120680676) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120680676
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name(3aS,6aR)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(CN1C[C@@H]2CCC[C@@]2(C(=O)O)C1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H22N2O5/c21-16(19-7-12-3-4-14-15(6-12)25-11-24-14)9-20-8-13-2-1-5-18(13,10-20)17(22)23/h3-4,6,13H,1-2,5,7-11H2,(H,19,21)(H,22,23)/t13-,18+/m0/s1
InChIKeyCOCSARQWUXTTEC-SCLBCKFNSA-N
XLogP1.22
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,6aR)-2-[2-[[4-(difluoromethoxy)phenyl]methylamino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680843
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]acetamide
CID 41090754
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetamide
CID 8899813
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenacylpiperazin-1-yl)acetamide
CID 11429359
N-[1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidin-4-yl]benzamide
CID 1445053
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanopiperidin-1-yl)acetamide
CID 171701277
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;hydrochloride
CID 120761926
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-4-cyclohexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7043089
2-(azocan-1-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide
CID 91829779
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]acetamide
CID 131963803
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dioxo-1,3-diazaspiro[4.7]dodecan-3-yl)acetamide
CID 2125664
(3aS,6aR)-2-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681148

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120680676) is (3aS,6aR)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(CN1C[C@@H]2CCC[C@@]2(C(=O)O)C1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (3aS,6aR)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is COCSARQWUXTTEC-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H22N2O5/c21-16(19-7-12-3-4-14-15(6-12)25-11-24-14)9-20-8-13-2-1-5-18(13,10-20)17(22)23/h3-4,6,13H,1-2,5,7-11H2,(H,19,21)(H,22,23)/t13-,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 1.22, 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-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120680676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).