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

C10H16N2O — CID 130758014

IUPAC(1S,3S,5S)-N-but-3-en-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=CC(C)NC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1
InChIInChI=1S/C10H16N2O/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)/t6?,7-,8-,9-/m0/s1
InChIKeySQKOHENQJTVGNC-UYXKVSBOSA-N
MW180.25 g/mol
LogP0.43
Rot. Bonds3

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

(1S,3S,5S)-N-but-3-en-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 130758014) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is (1S,3S,5S)-N-but-3-en-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1S,3S,5S)-N-but-3-en-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID130758014
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name(1S,3S,5S)-N-but-3-en-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=CC(C)NC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1
InChIInChI=1S/C10H16N2O/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)/t6?,7-,8-,9-/m0/s1
InChIKeySQKOHENQJTVGNC-UYXKVSBOSA-N
XLogP0.43
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.43
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?
The IUPAC name of (1S,3S,5S)-N-but-3-en-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 130758014) is (1S,3S,5S)-N-but-3-en-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1S,3S,5S)-N-but-3-en-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1S,3S,5S)-N-but-3-en-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide is C=CC(C)NC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1.
What is the InChIKey of (1S,3S,5S)-N-but-3-en-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is SQKOHENQJTVGNC-UYXKVSBOSA-N. The full InChI is InChI=1S/C10H16N2O/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)/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?
(1S,3S,5S)-N-but-3-en-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 180.25 g/mol, XLogP of 0.43, 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 is sourced from PubChem (CID 130758014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).