(3aR,6aS)-5-(2-bicyclo[2.2.1]heptanylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

C14H25ClN2 — CID 120660823

IUPAC(3aR,6aS)-5-(2-bicyclo[2.2.1]heptanylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESC1CC2CC1CC2CN1C[C@H]2CNC[C@H]2C1.Cl
InChIInChI=1S/C14H24N2.ClH/c1-2-11-3-10(1)4-12(11)7-16-8-13-5-15-6-14(13)9-16;/h10-15H,1-9H2;1H/t10?,11?,12?,13-,14+;
InChIKeyQAIMFUSVXABWSF-USKUFOHRSA-N
MW256.82 g/mol
LogP2.00
Rot. Bonds2

About (3aR,6aS)-5-(2-bicyclo[2.2.1]heptanylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

(3aR,6aS)-5-(2-bicyclo[2.2.1]heptanylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (PubChem CID 120660823) has the molecular formula C14H25ClN2 and a molecular weight of 256.82 g/mol. Its IUPAC name is (3aR,6aS)-5-(2-bicyclo[2.2.1]heptanylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3aR,6aS)-5-(2-bicyclo[2.2.1]heptanylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
PubChem CID120660823
Molecular FormulaC14H25ClN2
Molecular Weight256.82 g/mol
Exact Mass256.17
IUPAC Name(3aR,6aS)-5-(2-bicyclo[2.2.1]heptanylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESC1CC2CC1CC2CN1C[C@H]2CNC[C@H]2C1.Cl
InChIInChI=1S/C14H24N2.ClH/c1-2-11-3-10(1)4-12(11)7-16-8-13-5-15-6-14(13)9-16;/h10-15H,1-9H2;1H/t10?,11?,12?,13-,14+;
InChIKeyQAIMFUSVXABWSF-USKUFOHRSA-N
XLogP2.00
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.82
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,6aS)-5-(2-bicyclo[2.2.1]heptanylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride with MolForge

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Related Compounds

1-(2-bicyclo[2.2.1]heptanylmethyl)-3,7-dimethyl-1,5-diazocane
CID 63684288
1-(2-bicyclo[2.2.1]heptanylmethyl)azetidin-3-amine
CID 79558497
1-(2-bicyclo[2.2.1]heptanylmethyl)-2,6-dimethylpiperazine
CID 79558038
5-(2-bicyclo[2.2.1]heptanylmethyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 79558166
1-(2-bicyclo[2.2.1]heptanylmethyl)pyrrolidin-3-ol
CID 79563086
1-(2-bicyclo[2.2.1]heptanylmethyl)-3,6-dimethyl-1,5-diazocane
CID 63686847
1-(2-bicyclo[2.2.1]heptanylmethyl)-4,6-dimethyl-1,5-diazocane
CID 63687029
2-[1-(2-bicyclo[2.2.1]heptanylmethyl)azetidin-3-yl]propanoic acid
CID 116683695
1-(2-bicyclo[2.2.1]heptanylmethyl)-5-methylpiperidine-3-carboxylic acid
CID 122121229
5-(piperidin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 146558610
3-(2-bicyclo[2.2.1]heptanylmethylsulfonylmethyl)azetidine
CID 81197466
(3aR,6aS)-5-[(4-methylcyclohexyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660980

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(2-bicyclo[2.2.1]heptanylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The IUPAC name of (3aR,6aS)-5-(2-bicyclo[2.2.1]heptanylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (CID 120660823) is (3aR,6aS)-5-(2-bicyclo[2.2.1]heptanylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.
What is the SMILES notation for (3aR,6aS)-5-(2-bicyclo[2.2.1]heptanylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for (3aR,6aS)-5-(2-bicyclo[2.2.1]heptanylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is C1CC2CC1CC2CN1C[C@H]2CNC[C@H]2C1.Cl.
What is the InChIKey of (3aR,6aS)-5-(2-bicyclo[2.2.1]heptanylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The InChIKey is QAIMFUSVXABWSF-USKUFOHRSA-N. The full InChI is InChI=1S/C14H24N2.ClH/c1-2-11-3-10(1)4-12(11)7-16-8-13-5-15-6-14(13)9-16;/h10-15H,1-9H2;1H/t10?,11?,12?,13-,14+;.
What are the key properties of (3aR,6aS)-5-(2-bicyclo[2.2.1]heptanylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
(3aR,6aS)-5-(2-bicyclo[2.2.1]heptanylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride has a molecular weight of 256.82 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(2-bicyclo[2.2.1]heptanylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 120660823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).