(1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-(2H-tetrazol-5-ylmethyl)bicyclo[3.2.0]hept-3-en-1-amine

C12H20N6 — CID 122550550

IUPAC(1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-(2H-tetrazol-5-ylmethyl)bicyclo[3.2.0]hept-3-en-1-amine
SMILESCCC1=C[C@@H]2[C@](N)(C1)C[C@]2(CN)Cc1nn[nH]n1
InChIInChI=1S/C12H20N6/c1-2-8-3-9-11(7-13,6-12(9,14)4-8)5-10-15-17-18-16-10/h3,9H,2,4-7,13-14H2,1H3,(H,15,16,17,18)/t9-,11-,12-/m0/s1
InChIKeySPUOPMFQIHKHPD-DLOVCJGASA-N
MW248.33 g/mol
LogP0.14
Rot. Bonds4

About (1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-(2H-tetrazol-5-ylmethyl)bicyclo[3.2.0]hept-3-en-1-amine

(1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-(2H-tetrazol-5-ylmethyl)bicyclo[3.2.0]hept-3-en-1-amine (PubChem CID 122550550) has the molecular formula C12H20N6 and a molecular weight of 248.33 g/mol. Its IUPAC name is (1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-(2H-tetrazol-5-ylmethyl)bicyclo[3.2.0]hept-3-en-1-amine.

Molecular Properties

Compound Name(1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-(2H-tetrazol-5-ylmethyl)bicyclo[3.2.0]hept-3-en-1-amine
PubChem CID122550550
Molecular FormulaC12H20N6
Molecular Weight248.33 g/mol
Exact Mass248.17
IUPAC Name(1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-(2H-tetrazol-5-ylmethyl)bicyclo[3.2.0]hept-3-en-1-amine
SMILESCCC1=C[C@@H]2[C@](N)(C1)C[C@]2(CN)Cc1nn[nH]n1
InChIInChI=1S/C12H20N6/c1-2-8-3-9-11(7-13,6-12(9,14)4-8)5-10-15-17-18-16-10/h3,9H,2,4-7,13-14H2,1H3,(H,15,16,17,18)/t9-,11-,12-/m0/s1
InChIKeySPUOPMFQIHKHPD-DLOVCJGASA-N
XLogP0.14
TPSA106.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-(2H-tetrazol-5-ylmethyl)bicyclo[3.2.0]hept-3-en-1-amine?
The IUPAC name of (1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-(2H-tetrazol-5-ylmethyl)bicyclo[3.2.0]hept-3-en-1-amine (CID 122550550) is (1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-(2H-tetrazol-5-ylmethyl)bicyclo[3.2.0]hept-3-en-1-amine.
What is the SMILES notation for (1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-(2H-tetrazol-5-ylmethyl)bicyclo[3.2.0]hept-3-en-1-amine?
The canonical SMILES for (1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-(2H-tetrazol-5-ylmethyl)bicyclo[3.2.0]hept-3-en-1-amine is CCC1=C[C@@H]2[C@](N)(C1)C[C@]2(CN)Cc1nn[nH]n1.
What is the InChIKey of (1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-(2H-tetrazol-5-ylmethyl)bicyclo[3.2.0]hept-3-en-1-amine?
The InChIKey is SPUOPMFQIHKHPD-DLOVCJGASA-N. The full InChI is InChI=1S/C12H20N6/c1-2-8-3-9-11(7-13,6-12(9,14)4-8)5-10-15-17-18-16-10/h3,9H,2,4-7,13-14H2,1H3,(H,15,16,17,18)/t9-,11-,12-/m0/s1.
What are the key properties of (1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-(2H-tetrazol-5-ylmethyl)bicyclo[3.2.0]hept-3-en-1-amine?
(1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-(2H-tetrazol-5-ylmethyl)bicyclo[3.2.0]hept-3-en-1-amine has a molecular weight of 248.33 g/mol, XLogP of 0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-(2H-tetrazol-5-ylmethyl)bicyclo[3.2.0]hept-3-en-1-amine is sourced from PubChem (CID 122550550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).