1-[(3aR,7aR)-3a,4,7,7a-tetrahydro-1H-inden-2-yl]pyrrolidine

C13H19N — CID 22216637

IUPAC1-[(3aR,7aR)-3a,4,7,7a-tetrahydro-1H-inden-2-yl]pyrrolidine
SMILESC1=CC[C@H]2C=C(N3CCCC3)C[C@H]2C1
InChIInChI=1S/C13H19N/c1-2-6-12-10-13(9-11(12)5-1)14-7-3-4-8-14/h1-2,9,11-12H,3-8,10H2/t11-,12+/m0/s1
InChIKeyUKCAVNMJZQLJJH-NWDGAFQWSA-N
MW189.30 g/mol
LogP2.95
Rot. Bonds1

About 1-[(3aR,7aR)-3a,4,7,7a-tetrahydro-1H-inden-2-yl]pyrrolidine

1-[(3aR,7aR)-3a,4,7,7a-tetrahydro-1H-inden-2-yl]pyrrolidine (PubChem CID 22216637) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is 1-[(3aR,7aR)-3a,4,7,7a-tetrahydro-1H-inden-2-yl]pyrrolidine.

Molecular Properties

Compound Name1-[(3aR,7aR)-3a,4,7,7a-tetrahydro-1H-inden-2-yl]pyrrolidine
PubChem CID22216637
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name1-[(3aR,7aR)-3a,4,7,7a-tetrahydro-1H-inden-2-yl]pyrrolidine
SMILESC1=CC[C@H]2C=C(N3CCCC3)C[C@H]2C1
InChIInChI=1S/C13H19N/c1-2-6-12-10-13(9-11(12)5-1)14-7-3-4-8-14/h1-2,9,11-12H,3-8,10H2/t11-,12+/m0/s1
InChIKeyUKCAVNMJZQLJJH-NWDGAFQWSA-N
XLogP2.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 52.95
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 1-[(3aR,7aR)-3a,4,7,7a-tetrahydro-1H-inden-2-yl]pyrrolidine?
The IUPAC name of 1-[(3aR,7aR)-3a,4,7,7a-tetrahydro-1H-inden-2-yl]pyrrolidine (CID 22216637) is 1-[(3aR,7aR)-3a,4,7,7a-tetrahydro-1H-inden-2-yl]pyrrolidine.
What is the SMILES notation for 1-[(3aR,7aR)-3a,4,7,7a-tetrahydro-1H-inden-2-yl]pyrrolidine?
The canonical SMILES for 1-[(3aR,7aR)-3a,4,7,7a-tetrahydro-1H-inden-2-yl]pyrrolidine is C1=CC[C@H]2C=C(N3CCCC3)C[C@H]2C1.
What is the InChIKey of 1-[(3aR,7aR)-3a,4,7,7a-tetrahydro-1H-inden-2-yl]pyrrolidine?
The InChIKey is UKCAVNMJZQLJJH-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H19N/c1-2-6-12-10-13(9-11(12)5-1)14-7-3-4-8-14/h1-2,9,11-12H,3-8,10H2/t11-,12+/m0/s1.
What are the key properties of 1-[(3aR,7aR)-3a,4,7,7a-tetrahydro-1H-inden-2-yl]pyrrolidine?
1-[(3aR,7aR)-3a,4,7,7a-tetrahydro-1H-inden-2-yl]pyrrolidine has a molecular weight of 189.30 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aR)-3a,4,7,7a-tetrahydro-1H-inden-2-yl]pyrrolidine is sourced from PubChem (CID 22216637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).