(5R,9aR)-5-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine

C10H19N — CID 15656831

IUPAC(5R,9aR)-5-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine
SMILESC[C@@H]1CCCC[C@@H]2CCCN21
InChIInChI=1S/C10H19N/c1-9-5-2-3-6-10-7-4-8-11(9)10/h9-10H,2-8H2,1H3/t9-,10-/m1/s1
InChIKeyXDBLEKADZFJWNY-NXEZZACHSA-N
MW153.27 g/mol
LogP2.41
Rot. Bonds

About (5R,9aR)-5-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine

(5R,9aR)-5-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine (PubChem CID 15656831) has the molecular formula C10H19N and a molecular weight of 153.27 g/mol. Its IUPAC name is (5R,9aR)-5-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine.

Molecular Properties

Compound Name(5R,9aR)-5-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine
PubChem CID15656831
Molecular FormulaC10H19N
Molecular Weight153.27 g/mol
Exact Mass153.15
IUPAC Name(5R,9aR)-5-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine
SMILESC[C@@H]1CCCC[C@@H]2CCCN21
InChIInChI=1S/C10H19N/c1-9-5-2-3-6-10-7-4-8-11(9)10/h9-10H,2-8H2,1H3/t9-,10-/m1/s1
InChIKeyXDBLEKADZFJWNY-NXEZZACHSA-N
XLogP2.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.27
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (5R,9aR)-5-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine?
The IUPAC name of (5R,9aR)-5-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine (CID 15656831) is (5R,9aR)-5-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine.
What is the SMILES notation for (5R,9aR)-5-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine?
The canonical SMILES for (5R,9aR)-5-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine is C[C@@H]1CCCC[C@@H]2CCCN21.
What is the InChIKey of (5R,9aR)-5-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine?
The InChIKey is XDBLEKADZFJWNY-NXEZZACHSA-N. The full InChI is InChI=1S/C10H19N/c1-9-5-2-3-6-10-7-4-8-11(9)10/h9-10H,2-8H2,1H3/t9-,10-/m1/s1.
What are the key properties of (5R,9aR)-5-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine?
(5R,9aR)-5-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine has a molecular weight of 153.27 g/mol, XLogP of 2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9aR)-5-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine is sourced from PubChem (CID 15656831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).