(3aS,7aS)-5-(cyclopropylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine

C11H20N2 — CID 124910290

IUPAC(3aS,7aS)-5-(cyclopropylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine
SMILESC1CC1CN1CC[C@@H]2CNC[C@H]2C1
InChIInChI=1S/C11H20N2/c1-2-9(1)7-13-4-3-10-5-12-6-11(10)8-13/h9-12H,1-8H2/t10-,11+/m1/s1
InChIKeyKXNQMMJUPRUUGC-MNOVXSKESA-N
MW180.29 g/mol
LogP0.94
Rot. Bonds2

About (3aS,7aS)-5-(cyclopropylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine

(3aS,7aS)-5-(cyclopropylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine (PubChem CID 124910290) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is (3aS,7aS)-5-(cyclopropylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine.

Molecular Properties

Compound Name(3aS,7aS)-5-(cyclopropylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine
PubChem CID124910290
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Name(3aS,7aS)-5-(cyclopropylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine
SMILESC1CC1CN1CC[C@@H]2CNC[C@H]2C1
InChIInChI=1S/C11H20N2/c1-2-9(1)7-13-4-3-10-5-12-6-11(10)8-13/h9-12H,1-8H2/t10-,11+/m1/s1
InChIKeyKXNQMMJUPRUUGC-MNOVXSKESA-N
XLogP0.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,7aS)-5-(cyclopropylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine with MolForge

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Related Compounds

5-(piperidin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 146558610
(3aR,6aS)-5-[(4-methylcyclohexyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660980
(3R)-1-(azetidin-3-ylmethyl)-3-fluoropyrrolidine
CID 166507837
4-[(3-cyclopropylpyrrolidin-1-yl)methyl]piperidine;hydrochloride
CID 120849683
1-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-2-methylpropan-2-amine
CID 130831685
(5aS,8aR)-4-(cyclopentylmethyl)-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepine
CID 125201705
5-(2-methylbutyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine
CID 130578117
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)cyclohexan-1-amine
CID 60851063
5-(thiolan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 107133199
(3aR,7aS)-5-(pyridin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine
CID 125118012
1-(cyclopropylmethyl)-3-methylpyrrolidine
CID 66698418
5-(azetidin-3-ylmethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 162741770

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-5-(cyclopropylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine?
The IUPAC name of (3aS,7aS)-5-(cyclopropylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine (CID 124910290) is (3aS,7aS)-5-(cyclopropylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine.
What is the SMILES notation for (3aS,7aS)-5-(cyclopropylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine?
The canonical SMILES for (3aS,7aS)-5-(cyclopropylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine is C1CC1CN1CC[C@@H]2CNC[C@H]2C1.
What is the InChIKey of (3aS,7aS)-5-(cyclopropylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine?
The InChIKey is KXNQMMJUPRUUGC-MNOVXSKESA-N. The full InChI is InChI=1S/C11H20N2/c1-2-9(1)7-13-4-3-10-5-12-6-11(10)8-13/h9-12H,1-8H2/t10-,11+/m1/s1.
What are the key properties of (3aS,7aS)-5-(cyclopropylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine?
(3aS,7aS)-5-(cyclopropylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine has a molecular weight of 180.29 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-5-(cyclopropylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine is sourced from PubChem (CID 124910290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).