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

C14H27ClN2 — CID 120660980

IUPAC(3aR,6aS)-5-[(4-methylcyclohexyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCC1CCC(CN2C[C@H]3CNC[C@H]3C2)CC1.Cl
InChIInChI=1S/C14H26N2.ClH/c1-11-2-4-12(5-3-11)8-16-9-13-6-15-7-14(13)10-16;/h11-15H,2-10H2,1H3;1H/t11?,12?,13-,14+;
InChIKeyLMVBFLQEFFSNNY-CKOBQPFHSA-N
MW258.84 g/mol
LogP2.39
Rot. Bonds2

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

(3aR,6aS)-5-[(4-methylcyclohexyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (PubChem CID 120660980) has the molecular formula C14H27ClN2 and a molecular weight of 258.84 g/mol. Its IUPAC name is (3aR,6aS)-5-[(4-methylcyclohexyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3aR,6aS)-5-[(4-methylcyclohexyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
PubChem CID120660980
Molecular FormulaC14H27ClN2
Molecular Weight258.84 g/mol
Exact Mass258.19
IUPAC Name(3aR,6aS)-5-[(4-methylcyclohexyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCC1CCC(CN2C[C@H]3CNC[C@H]3C2)CC1.Cl
InChIInChI=1S/C14H26N2.ClH/c1-11-2-4-12(5-3-11)8-16-9-13-6-15-7-14(13)10-16;/h11-15H,2-10H2,1H3;1H/t11?,12?,13-,14+;
InChIKeyLMVBFLQEFFSNNY-CKOBQPFHSA-N
XLogP2.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.84
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(4-methylcyclohexyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The IUPAC name of (3aR,6aS)-5-[(4-methylcyclohexyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (CID 120660980) is (3aR,6aS)-5-[(4-methylcyclohexyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.
What is the SMILES notation for (3aR,6aS)-5-[(4-methylcyclohexyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for (3aR,6aS)-5-[(4-methylcyclohexyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is CC1CCC(CN2C[C@H]3CNC[C@H]3C2)CC1.Cl.
What is the InChIKey of (3aR,6aS)-5-[(4-methylcyclohexyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The InChIKey is LMVBFLQEFFSNNY-CKOBQPFHSA-N. The full InChI is InChI=1S/C14H26N2.ClH/c1-11-2-4-12(5-3-11)8-16-9-13-6-15-7-14(13)10-16;/h11-15H,2-10H2,1H3;1H/t11?,12?,13-,14+;.
What are the key properties of (3aR,6aS)-5-[(4-methylcyclohexyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
(3aR,6aS)-5-[(4-methylcyclohexyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride has a molecular weight of 258.84 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(4-methylcyclohexyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 120660980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).