(1S,3S,5S)-2-[(2S,3S)-3-methylpyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C12H17N3O — CID 23645908

IUPAC(1S,3S,5S)-2-[(2S,3S)-3-methylpyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESC[C@H]1CCN[C@@H]1C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C12H17N3O/c1-7-2-3-14-11(7)12(16)15-9(6-13)4-8-5-10(8)15/h7-11,14H,2-5H2,1H3/t7-,8+,9-,10-,11-/m0/s1
InChIKeySRJDFBGUQNTOPB-SSRBZLIGSA-N
MW219.29 g/mol
LogP0.50
Rot. Bonds1

About (1S,3S,5S)-2-[(2S,3S)-3-methylpyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(1S,3S,5S)-2-[(2S,3S)-3-methylpyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 23645908) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S,3S)-3-methylpyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2S,3S)-3-methylpyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID23645908
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name(1S,3S,5S)-2-[(2S,3S)-3-methylpyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESC[C@H]1CCN[C@@H]1C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C12H17N3O/c1-7-2-3-14-11(7)12(16)15-9(6-13)4-8-5-10(8)15/h7-11,14H,2-5H2,1H3/t7-,8+,9-,10-,11-/m0/s1
InChIKeySRJDFBGUQNTOPB-SSRBZLIGSA-N
XLogP0.50
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2S,3S)-3-methylpyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,3S,5S)-2-[(2S,3S)-3-methylpyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 23645908) is (1S,3S,5S)-2-[(2S,3S)-3-methylpyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,3S,5S)-2-[(2S,3S)-3-methylpyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,3S,5S)-2-[(2S,3S)-3-methylpyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is C[C@H]1CCN[C@@H]1C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21.
What is the InChIKey of (1S,3S,5S)-2-[(2S,3S)-3-methylpyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is SRJDFBGUQNTOPB-SSRBZLIGSA-N. The full InChI is InChI=1S/C12H17N3O/c1-7-2-3-14-11(7)12(16)15-9(6-13)4-8-5-10(8)15/h7-11,14H,2-5H2,1H3/t7-,8+,9-,10-,11-/m0/s1.
What are the key properties of (1S,3S,5S)-2-[(2S,3S)-3-methylpyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S,5S)-2-[(2S,3S)-3-methylpyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 219.29 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[(2S,3S)-3-methylpyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 23645908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).