(3aS,6aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride

C20H27ClN2O5 — CID 120681324

IUPAC(3aS,6aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
SMILESCC(C(=O)NCC1COc2ccccc2O1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.Cl
InChIInChI=1S/C20H26N2O5.ClH/c1-13(22-10-14-5-4-8-20(14,12-22)19(24)25)18(23)21-9-15-11-26-16-6-2-3-7-17(16)27-15;/h2-3,6-7,13-15H,4-5,8-12H2,1H3,(H,21,23)(H,24,25);1H/t13?,14-,15?,20+;/m0./s1
InChIKeyUHXSYGRJHSBLDJ-DUESXAFMSA-N
MW410.90 g/mol
LogP1.94
Rot. Bonds5

About (3aS,6aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride

(3aS,6aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride (PubChem CID 120681324) has the molecular formula C20H27ClN2O5 and a molecular weight of 410.90 g/mol. Its IUPAC name is (3aS,6aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3aS,6aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
PubChem CID120681324
Molecular FormulaC20H27ClN2O5
Molecular Weight410.90 g/mol
Exact Mass410.16
IUPAC Name(3aS,6aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
SMILESCC(C(=O)NCC1COc2ccccc2O1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.Cl
InChIInChI=1S/C20H26N2O5.ClH/c1-13(22-10-14-5-4-8-20(14,12-22)19(24)25)18(23)21-9-15-11-26-16-6-2-3-7-17(16)27-15;/h2-3,6-7,13-15H,4-5,8-12H2,1H3,(H,21,23)(H,24,25);1H/t13?,14-,15?,20+;/m0./s1
InChIKeyUHXSYGRJHSBLDJ-DUESXAFMSA-N
XLogP1.94
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methylpiperidin-1-yl)propanamide
CID 86918798
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-morpholin-4-ylpropanamide
CID 45154797
(2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 8872847
(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 51979757
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide
CID 34566020
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(propan-2-ylamino)propanamide
CID 61248970
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 60683085
(3aS,6aR)-2-[1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680160
(2R)-2-acetamido-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbutanamide
CID 41012966
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 35513996
5-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylpentanamide
CID 82012034

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The IUPAC name of (3aS,6aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride (CID 120681324) is (3aS,6aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride.
What is the SMILES notation for (3aS,6aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The canonical SMILES for (3aS,6aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride is CC(C(=O)NCC1COc2ccccc2O1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.Cl.
What is the InChIKey of (3aS,6aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The InChIKey is UHXSYGRJHSBLDJ-DUESXAFMSA-N. The full InChI is InChI=1S/C20H26N2O5.ClH/c1-13(22-10-14-5-4-8-20(14,12-22)19(24)25)18(23)21-9-15-11-26-16-6-2-3-7-17(16)27-15;/h2-3,6-7,13-15H,4-5,8-12H2,1H3,(H,21,23)(H,24,25);1H/t13?,14-,15?,20+;/m0./s1.
What are the key properties of (3aS,6aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
(3aS,6aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride has a molecular weight of 410.90 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride is sourced from PubChem (CID 120681324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).