[(3aR,5S,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;hydrochloride

C12H21ClN2O2 — CID 155846454

IUPAC[(3aR,5S,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;hydrochloride
SMILESCl.O=C([C@@H]1CC[C@H]2NCC[C@H]2O1)N1CCCC1
InChIInChI=1S/C12H20N2O2.ClH/c15-12(14-7-1-2-8-14)11-4-3-9-10(16-11)5-6-13-9;/h9-11,13H,1-8H2;1H/t9-,10-,11+;/m1./s1
InChIKeyBBGAAIODEHMTQL-NQHCQCOHSA-N
MW260.76 g/mol
LogP0.94
Rot. Bonds1

About [(3aR,5S,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;hydrochloride

[(3aR,5S,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;hydrochloride (PubChem CID 155846454) has the molecular formula C12H21ClN2O2 and a molecular weight of 260.76 g/mol. Its IUPAC name is [(3aR,5S,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[(3aR,5S,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;hydrochloride
PubChem CID155846454
Molecular FormulaC12H21ClN2O2
Molecular Weight260.76 g/mol
Exact Mass260.13
IUPAC Name[(3aR,5S,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;hydrochloride
SMILESCl.O=C([C@@H]1CC[C@H]2NCC[C@H]2O1)N1CCCC1
InChIInChI=1S/C12H20N2O2.ClH/c15-12(14-7-1-2-8-14)11-4-3-9-10(16-11)5-6-13-9;/h9-11,13H,1-8H2;1H/t9-,10-,11+;/m1./s1
InChIKeyBBGAAIODEHMTQL-NQHCQCOHSA-N
XLogP0.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.76
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3aR,5S,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;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

[(3aR,5S,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;hydrochloride
CID 155851899
azepan-1-yl-(5-methyloxolan-2-yl)methanone
CID 80949461
[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 171316896
pyrrolidin-1-yl(pyrrolidin-2-yl)methanone
CID 550904
morpholin-2-yl(piperidin-1-yl)methanone;hydrochloride
CID 71298615
(2R,5S)-5-(4-acetyl-1,4-diazepane-1-carbonyl)oxolane-2-carboxylic acid
CID 102945101
azepan-1-yl-[(2S)-piperidin-2-yl]methanone;hydrochloride
CID 119669545
azocan-1-yl-[(2S)-piperidin-2-yl]methanone;hydrochloride
CID 119676414
(3-methylpyrrolidin-2-yl)-pyrrolidin-1-ylmethanone
CID 85176427
[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 120793203
azepan-1-yl-(2-methylpiperidin-4-yl)methanone
CID 106738508
pyrrolidin-1-yl(pyrrolidin-3-yl)methanone;hydrochloride
CID 67294247

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;hydrochloride?
The IUPAC name of [(3aR,5S,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;hydrochloride (CID 155846454) is [(3aR,5S,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;hydrochloride.
What is the SMILES notation for [(3aR,5S,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;hydrochloride?
The canonical SMILES for [(3aR,5S,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;hydrochloride is Cl.O=C([C@@H]1CC[C@H]2NCC[C@H]2O1)N1CCCC1.
What is the InChIKey of [(3aR,5S,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;hydrochloride?
The InChIKey is BBGAAIODEHMTQL-NQHCQCOHSA-N. The full InChI is InChI=1S/C12H20N2O2.ClH/c15-12(14-7-1-2-8-14)11-4-3-9-10(16-11)5-6-13-9;/h9-11,13H,1-8H2;1H/t9-,10-,11+;/m1./s1.
What are the key properties of [(3aR,5S,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;hydrochloride?
[(3aR,5S,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;hydrochloride has a molecular weight of 260.76 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;hydrochloride is sourced from PubChem (CID 155846454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).