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

C14H21N3O — CID 23645911

IUPAC(1S,3S,5S)-2-[(2S,3R)-3-propan-2-ylpyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCC(C)[C@H]1CCN[C@@H]1C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C14H21N3O/c1-8(2)11-3-4-16-13(11)14(18)17-10(7-15)5-9-6-12(9)17/h8-13,16H,3-6H2,1-2H3/t9-,10+,11-,12+,13+/m1/s1
InChIKeyNLQWRGFIIOKQOS-FHUSYTEZSA-N
MW247.34 g/mol
LogP1.13
Rot. Bonds2

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

(1S,3S,5S)-2-[(2S,3R)-3-propan-2-ylpyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 23645911) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S,3R)-3-propan-2-ylpyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2S,3R)-3-propan-2-ylpyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID23645911
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name(1S,3S,5S)-2-[(2S,3R)-3-propan-2-ylpyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCC(C)[C@H]1CCN[C@@H]1C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C14H21N3O/c1-8(2)11-3-4-16-13(11)14(18)17-10(7-15)5-9-6-12(9)17/h8-13,16H,3-6H2,1-2H3/t9-,10+,11-,12+,13+/m1/s1
InChIKeyNLQWRGFIIOKQOS-FHUSYTEZSA-N
XLogP1.13
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.13
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,3R)-3-propan-2-ylpyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,3S,5S)-2-[(2S,3R)-3-propan-2-ylpyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 23645911) is (1S,3S,5S)-2-[(2S,3R)-3-propan-2-ylpyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,3S,5S)-2-[(2S,3R)-3-propan-2-ylpyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,3S,5S)-2-[(2S,3R)-3-propan-2-ylpyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is CC(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,3R)-3-propan-2-ylpyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is NLQWRGFIIOKQOS-FHUSYTEZSA-N. The full InChI is InChI=1S/C14H21N3O/c1-8(2)11-3-4-16-13(11)14(18)17-10(7-15)5-9-6-12(9)17/h8-13,16H,3-6H2,1-2H3/t9-,10+,11-,12+,13+/m1/s1.
What are the key properties of (1S,3S,5S)-2-[(2S,3R)-3-propan-2-ylpyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S,5S)-2-[(2S,3R)-3-propan-2-ylpyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 247.34 g/mol, XLogP of 1.13, 2 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,3R)-3-propan-2-ylpyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 23645911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).