trans-(1S,2S)-2-(6-tert-butyl-3-pyridinyl)cyclopropane-1-carboxamide

C13H18N2O — CID 126601635

IUPACtrans-(1S,2S)-2-(6-tert-butyl-3-pyridinyl)cyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc([C@H]2C[C@@H]2C(N)=O)cn1
InChIInChI=1S/C13H18N2O/c1-13(2,3)11-5-4-8(7-15-11)9-6-10(9)12(14)16/h4-5,7,9-10H,6H2,1-3H3,(H2,14,16)/t9-,10+/m1/s1
InChIKeySGAJKGVJQKMBET-ZJUUUORDSA-N
MW218.30 g/mol
LogP1.97
Rot. Bonds2

About trans-(1S,2S)-2-(6-tert-butyl-3-pyridinyl)cyclopropane-1-carboxamide

trans-(1S,2S)-2-(6-tert-butyl-3-pyridinyl)cyclopropane-1-carboxamide (PubChem CID 126601635) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is trans-(1S,2S)-2-(6-tert-butyl-3-pyridinyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(6-tert-butyl-3-pyridinyl)cyclopropane-1-carboxamide
PubChem CID126601635
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Nametrans-(1S,2S)-2-(6-tert-butyl-3-pyridinyl)cyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc([C@H]2C[C@@H]2C(N)=O)cn1
InChIInChI=1S/C13H18N2O/c1-13(2,3)11-5-4-8(7-15-11)9-6-10(9)12(14)16/h4-5,7,9-10H,6H2,1-3H3,(H2,14,16)/t9-,10+/m1/s1
InChIKeySGAJKGVJQKMBET-ZJUUUORDSA-N
XLogP1.97
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(6-tert-butyl-3-pyridinyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(6-tert-butyl-3-pyridinyl)cyclopropane-1-carboxamide (CID 126601635) is trans-(1S,2S)-2-(6-tert-butyl-3-pyridinyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(6-tert-butyl-3-pyridinyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(6-tert-butyl-3-pyridinyl)cyclopropane-1-carboxamide is CC(C)(C)c1ccc([C@H]2C[C@@H]2C(N)=O)cn1.
What is the InChIKey of trans-(1S,2S)-2-(6-tert-butyl-3-pyridinyl)cyclopropane-1-carboxamide?
The InChIKey is SGAJKGVJQKMBET-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H18N2O/c1-13(2,3)11-5-4-8(7-15-11)9-6-10(9)12(14)16/h4-5,7,9-10H,6H2,1-3H3,(H2,14,16)/t9-,10+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(6-tert-butyl-3-pyridinyl)cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(6-tert-butyl-3-pyridinyl)cyclopropane-1-carboxamide has a molecular weight of 218.30 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(6-tert-butyl-3-pyridinyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 126601635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).