(1S,3S,5S)-N-but-3-en-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride

C10H17ClN2O — CID 130758013

IUPAC(1S,3S,5S)-N-but-3-en-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
SMILESC=CC(C)NC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1.Cl
InChIInChI=1S/C10H16N2O.ClH/c1-3-6(2)11-10(13)9-5-7-4-8(7)12-9;/h3,6-9,12H,1,4-5H2,2H3,(H,11,13);1H/t6?,7-,8-,9-;/m0./s1
InChIKeyORZANMIGBUXPOA-OBGBJPOESA-N
MW216.71 g/mol
LogP0.85
Rot. Bonds3

About (1S,3S,5S)-N-but-3-en-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride

(1S,3S,5S)-N-but-3-en-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride (PubChem CID 130758013) has the molecular formula C10H17ClN2O and a molecular weight of 216.71 g/mol. Its IUPAC name is (1S,3S,5S)-N-but-3-en-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1S,3S,5S)-N-but-3-en-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
PubChem CID130758013
Molecular FormulaC10H17ClN2O
Molecular Weight216.71 g/mol
Exact Mass216.10
IUPAC Name(1S,3S,5S)-N-but-3-en-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
SMILESC=CC(C)NC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1.Cl
InChIInChI=1S/C10H16N2O.ClH/c1-3-6(2)11-10(13)9-5-7-4-8(7)12-9;/h3,6-9,12H,1,4-5H2,2H3,(H,11,13);1H/t6?,7-,8-,9-;/m0./s1
InChIKeyORZANMIGBUXPOA-OBGBJPOESA-N
XLogP0.85
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.71
LogP ≤ 50.85
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,3S,5S)-N-but-3-en-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
The IUPAC name of (1S,3S,5S)-N-but-3-en-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride (CID 130758013) is (1S,3S,5S)-N-but-3-en-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride.
What is the SMILES notation for (1S,3S,5S)-N-but-3-en-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
The canonical SMILES for (1S,3S,5S)-N-but-3-en-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride is C=CC(C)NC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1.Cl.
What is the InChIKey of (1S,3S,5S)-N-but-3-en-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
The InChIKey is ORZANMIGBUXPOA-OBGBJPOESA-N. The full InChI is InChI=1S/C10H16N2O.ClH/c1-3-6(2)11-10(13)9-5-7-4-8(7)12-9;/h3,6-9,12H,1,4-5H2,2H3,(H,11,13);1H/t6?,7-,8-,9-;/m0./s1.
What are the key properties of (1S,3S,5S)-N-but-3-en-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
(1S,3S,5S)-N-but-3-en-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride has a molecular weight of 216.71 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-N-but-3-en-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride is sourced from PubChem (CID 130758013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).