(1S,6R)-2-prop-2-ynyl-2-azabicyclo[4.1.0]heptane

C9H13N — CID 130991319

IUPAC(1S,6R)-2-prop-2-ynyl-2-azabicyclo[4.1.0]heptane
SMILESC#CCN1CCC[C@@H]2C[C@@H]21
InChIInChI=1S/C9H13N/c1-2-5-10-6-3-4-8-7-9(8)10/h1,8-9H,3-7H2/t8-,9+/m1/s1
InChIKeyLQHGRHJUJNPBCO-BDAKNGLRSA-N
MW135.21 g/mol
LogP1.10
Rot. Bonds1

About (1S,6R)-2-prop-2-ynyl-2-azabicyclo[4.1.0]heptane

(1S,6R)-2-prop-2-ynyl-2-azabicyclo[4.1.0]heptane (PubChem CID 130991319) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is (1S,6R)-2-prop-2-ynyl-2-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,6R)-2-prop-2-ynyl-2-azabicyclo[4.1.0]heptane
PubChem CID130991319
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name(1S,6R)-2-prop-2-ynyl-2-azabicyclo[4.1.0]heptane
SMILESC#CCN1CCC[C@@H]2C[C@@H]21
InChIInChI=1S/C9H13N/c1-2-5-10-6-3-4-8-7-9(8)10/h1,8-9H,3-7H2/t8-,9+/m1/s1
InChIKeyLQHGRHJUJNPBCO-BDAKNGLRSA-N
XLogP1.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4aR,8aR)-1-prop-2-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727779
2-[(1S,6R)-2-azabicyclo[4.1.0]heptan-2-yl]acetonitrile
CID 131084599
(2R)-2-methyl-1-prop-2-ynylpyrrolidine
CID 142046543
(1S,6R)-2-propyl-2-azabicyclo[4.1.0]heptane
CID 130645060
9-prop-2-ynyl-9-azabicyclo[6.2.0]decane
CID 130688640
(2S)-1-prop-2-ynylpyrrolidine-2-carboxylic acid
CID 34180665
(1S,6R)-2-(2-bromoprop-2-enyl)-2-azabicyclo[4.1.0]heptane
CID 131207018
2-(3,3,3-trifluoropropyl)-2-azabicyclo[4.1.0]heptane
CID 130608809
(2S)-1-prop-2-ynylpyrrolidine-2-carboxamide
CID 121226761
2-(2-methylpropyl)-1-prop-2-ynylpyrrolidine
CID 131200239
1-[2-[(1S,6R)-2-azabicyclo[4.1.0]heptan-2-yl]ethyl]cyclopropan-1-ol
CID 131177109
1-pent-4-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 115872657

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-2-prop-2-ynyl-2-azabicyclo[4.1.0]heptane?
The IUPAC name of (1S,6R)-2-prop-2-ynyl-2-azabicyclo[4.1.0]heptane (CID 130991319) is (1S,6R)-2-prop-2-ynyl-2-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,6R)-2-prop-2-ynyl-2-azabicyclo[4.1.0]heptane?
The canonical SMILES for (1S,6R)-2-prop-2-ynyl-2-azabicyclo[4.1.0]heptane is C#CCN1CCC[C@@H]2C[C@@H]21.
What is the InChIKey of (1S,6R)-2-prop-2-ynyl-2-azabicyclo[4.1.0]heptane?
The InChIKey is LQHGRHJUJNPBCO-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H13N/c1-2-5-10-6-3-4-8-7-9(8)10/h1,8-9H,3-7H2/t8-,9+/m1/s1.
What are the key properties of (1S,6R)-2-prop-2-ynyl-2-azabicyclo[4.1.0]heptane?
(1S,6R)-2-prop-2-ynyl-2-azabicyclo[4.1.0]heptane has a molecular weight of 135.21 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-2-prop-2-ynyl-2-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 130991319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).