(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxamide

C8H12N2O — CID 42580098

IUPAC(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNC(=O)[C@@H]1[C@H](N)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C8H12N2O/c9-7-5-2-1-4(3-5)6(7)8(10)11/h1-2,4-7H,3,9H2,(H2,10,11)/t4-,5+,6+,7-/m1/s1
InChIKeySCQSHSJVMGGQKR-JRTVQGFMSA-N
MW152.20 g/mol
LogP-0.38
Rot. Bonds1

About (1S,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 42580098) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID42580098
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNC(=O)[C@@H]1[C@H](N)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C8H12N2O/c9-7-5-2-1-4(3-5)6(7)8(10)11/h1-2,4-7H,3,9H2,(H2,10,11)/t4-,5+,6+,7-/m1/s1
InChIKeySCQSHSJVMGGQKR-JRTVQGFMSA-N
XLogP-0.38
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1S,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 42580098) is (1S,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1S,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1S,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxamide is NC(=O)[C@@H]1[C@H](N)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is SCQSHSJVMGGQKR-JRTVQGFMSA-N. The full InChI is InChI=1S/C8H12N2O/c9-7-5-2-1-4(3-5)6(7)8(10)11/h1-2,4-7H,3,9H2,(H2,10,11)/t4-,5+,6+,7-/m1/s1.
What are the key properties of (1S,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 152.20 g/mol, XLogP of -0.38, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 42580098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).