trans-(1R,2R)-N-tert-butyl-2-(2-cyanopyrrol-1-yl)cyclopropane-1-carboxamide

C13H17N3O — CID 57412777

IUPACtrans-(1R,2R)-N-tert-butyl-2-(2-cyanopyrrol-1-yl)cyclopropane-1-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@H]1n1cccc1C#N
InChIInChI=1S/C13H17N3O/c1-13(2,3)15-12(17)10-7-11(10)16-6-4-5-9(16)8-14/h4-6,10-11H,7H2,1-3H3,(H,15,17)/t10-,11-/m1/s1
InChIKeyQOTUFCUYQWWUGR-GHMZBOCLSA-N
MW231.30 g/mol
LogP1.84
Rot. Bonds2

About trans-(1R,2R)-N-tert-butyl-2-(2-cyanopyrrol-1-yl)cyclopropane-1-carboxamide

trans-(1R,2R)-N-tert-butyl-2-(2-cyanopyrrol-1-yl)cyclopropane-1-carboxamide (PubChem CID 57412777) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is trans-(1R,2R)-N-tert-butyl-2-(2-cyanopyrrol-1-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-tert-butyl-2-(2-cyanopyrrol-1-yl)cyclopropane-1-carboxamide
PubChem CID57412777
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Nametrans-(1R,2R)-N-tert-butyl-2-(2-cyanopyrrol-1-yl)cyclopropane-1-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@H]1n1cccc1C#N
InChIInChI=1S/C13H17N3O/c1-13(2,3)15-12(17)10-7-11(10)16-6-4-5-9(16)8-14/h4-6,10-11H,7H2,1-3H3,(H,15,17)/t10-,11-/m1/s1
InChIKeyQOTUFCUYQWWUGR-GHMZBOCLSA-N
XLogP1.84
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-tert-butyl-2-(2-cyanopyrrol-1-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-tert-butyl-2-(2-cyanopyrrol-1-yl)cyclopropane-1-carboxamide (CID 57412777) is trans-(1R,2R)-N-tert-butyl-2-(2-cyanopyrrol-1-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-tert-butyl-2-(2-cyanopyrrol-1-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-tert-butyl-2-(2-cyanopyrrol-1-yl)cyclopropane-1-carboxamide is CC(C)(C)NC(=O)[C@@H]1C[C@H]1n1cccc1C#N.
What is the InChIKey of trans-(1R,2R)-N-tert-butyl-2-(2-cyanopyrrol-1-yl)cyclopropane-1-carboxamide?
The InChIKey is QOTUFCUYQWWUGR-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H17N3O/c1-13(2,3)15-12(17)10-7-11(10)16-6-4-5-9(16)8-14/h4-6,10-11H,7H2,1-3H3,(H,15,17)/t10-,11-/m1/s1.
What are the key properties of trans-(1R,2R)-N-tert-butyl-2-(2-cyanopyrrol-1-yl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-tert-butyl-2-(2-cyanopyrrol-1-yl)cyclopropane-1-carboxamide has a molecular weight of 231.30 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-tert-butyl-2-(2-cyanopyrrol-1-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 57412777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).