(3aR)-2,2,3a,6-tetramethyl-3,4,7,8-tetrahydrocyclohepta[b]pyrrole

C13H21N — CID 175632901

IUPAC(3aR)-2,2,3a,6-tetramethyl-3,4,7,8-tetrahydrocyclohepta[b]pyrrole
SMILESCC1=CC[C@]2(C)CC(C)(C)N=C2CC1
InChIInChI=1S/C13H21N/c1-10-5-6-11-13(4,8-7-10)9-12(2,3)14-11/h7H,5-6,8-9H2,1-4H3/t13-/m1/s1
InChIKeyCWOKONBXFKWIBJ-CYBMUJFWSA-N
MW191.32 g/mol
LogP3.75
Rot. Bonds

About (3aR)-2,2,3a,6-tetramethyl-3,4,7,8-tetrahydrocyclohepta[b]pyrrole

(3aR)-2,2,3a,6-tetramethyl-3,4,7,8-tetrahydrocyclohepta[b]pyrrole (PubChem CID 175632901) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is (3aR)-2,2,3a,6-tetramethyl-3,4,7,8-tetrahydrocyclohepta[b]pyrrole.

Molecular Properties

Compound Name(3aR)-2,2,3a,6-tetramethyl-3,4,7,8-tetrahydrocyclohepta[b]pyrrole
PubChem CID175632901
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name(3aR)-2,2,3a,6-tetramethyl-3,4,7,8-tetrahydrocyclohepta[b]pyrrole
SMILESCC1=CC[C@]2(C)CC(C)(C)N=C2CC1
InChIInChI=1S/C13H21N/c1-10-5-6-11-13(4,8-7-10)9-12(2,3)14-11/h7H,5-6,8-9H2,1-4H3/t13-/m1/s1
InChIKeyCWOKONBXFKWIBJ-CYBMUJFWSA-N
XLogP3.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR)-2,2,3a,6-tetramethyl-3,4,7,8-tetrahydrocyclohepta[b]pyrrole?
The IUPAC name of (3aR)-2,2,3a,6-tetramethyl-3,4,7,8-tetrahydrocyclohepta[b]pyrrole (CID 175632901) is (3aR)-2,2,3a,6-tetramethyl-3,4,7,8-tetrahydrocyclohepta[b]pyrrole.
What is the SMILES notation for (3aR)-2,2,3a,6-tetramethyl-3,4,7,8-tetrahydrocyclohepta[b]pyrrole?
The canonical SMILES for (3aR)-2,2,3a,6-tetramethyl-3,4,7,8-tetrahydrocyclohepta[b]pyrrole is CC1=CC[C@]2(C)CC(C)(C)N=C2CC1.
What is the InChIKey of (3aR)-2,2,3a,6-tetramethyl-3,4,7,8-tetrahydrocyclohepta[b]pyrrole?
The InChIKey is CWOKONBXFKWIBJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H21N/c1-10-5-6-11-13(4,8-7-10)9-12(2,3)14-11/h7H,5-6,8-9H2,1-4H3/t13-/m1/s1.
What are the key properties of (3aR)-2,2,3a,6-tetramethyl-3,4,7,8-tetrahydrocyclohepta[b]pyrrole?
(3aR)-2,2,3a,6-tetramethyl-3,4,7,8-tetrahydrocyclohepta[b]pyrrole has a molecular weight of 191.32 g/mol, XLogP of 3.75, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-2,2,3a,6-tetramethyl-3,4,7,8-tetrahydrocyclohepta[b]pyrrole is sourced from PubChem (CID 175632901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).