tert-butyl 4-(pyridin-2-ylamino)cyclohexane-1-carboxylate

C16H24N2O2 — CID 133422853

IUPACtert-butyl 4-(pyridin-2-ylamino)cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(Nc2ccccn2)CC1
InChIInChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)12-7-9-13(10-8-12)18-14-6-4-5-11-17-14/h4-6,11-13H,7-10H2,1-3H3,(H,17,18)
InChIKeyWDSSKAPJNVQQHQ-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.39
Rot. Bonds3

About tert-butyl 4-(pyridin-2-ylamino)cyclohexane-1-carboxylate

tert-butyl 4-(pyridin-2-ylamino)cyclohexane-1-carboxylate (PubChem CID 133422853) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is tert-butyl 4-(pyridin-2-ylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(pyridin-2-ylamino)cyclohexane-1-carboxylate
PubChem CID133422853
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Nametert-butyl 4-(pyridin-2-ylamino)cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(Nc2ccccn2)CC1
InChIInChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)12-7-9-13(10-8-12)18-14-6-4-5-11-17-14/h4-6,11-13H,7-10H2,1-3H3,(H,17,18)
InChIKeyWDSSKAPJNVQQHQ-UHFFFAOYSA-N
XLogP3.39
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(pyridin-2-ylamino)cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-(pyridin-2-ylamino)cyclohexane-1-carboxylate (CID 133422853) is tert-butyl 4-(pyridin-2-ylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(pyridin-2-ylamino)cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(pyridin-2-ylamino)cyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1CCC(Nc2ccccn2)CC1.
What is the InChIKey of tert-butyl 4-(pyridin-2-ylamino)cyclohexane-1-carboxylate?
The InChIKey is WDSSKAPJNVQQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)12-7-9-13(10-8-12)18-14-6-4-5-11-17-14/h4-6,11-13H,7-10H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl 4-(pyridin-2-ylamino)cyclohexane-1-carboxylate?
tert-butyl 4-(pyridin-2-ylamino)cyclohexane-1-carboxylate has a molecular weight of 276.38 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(pyridin-2-ylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 133422853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).