tert-butyl (3R,5S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-5-hydroxypiperidine-1-carboxylate

C14H22ClN5O3 — CID 166153003

IUPACtert-butyl (3R,5S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-5-hydroxypiperidine-1-carboxylate
SMILESCc1nc(N[C@@H]2C[C@H](O)CN(C(=O)OC(C)(C)C)C2)nnc1Cl
InChIInChI=1S/C14H22ClN5O3/c1-8-11(15)18-19-12(16-8)17-9-5-10(21)7-20(6-9)13(22)23-14(2,3)4/h9-10,21H,5-7H2,1-4H3,(H,16,17,19)/t9-,10+/m1/s1
InChIKeyWYVZCXNPZAYRJW-ZJUUUORDSA-N
MW343.82 g/mol
LogP1.62
Rot. Bonds2

About tert-butyl (3R,5S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-5-hydroxypiperidine-1-carboxylate

tert-butyl (3R,5S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-5-hydroxypiperidine-1-carboxylate (PubChem CID 166153003) has the molecular formula C14H22ClN5O3 and a molecular weight of 343.82 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-5-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-5-hydroxypiperidine-1-carboxylate
PubChem CID166153003
Molecular FormulaC14H22ClN5O3
Molecular Weight343.82 g/mol
Exact Mass343.14
IUPAC Nametert-butyl (3R,5S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-5-hydroxypiperidine-1-carboxylate
SMILESCc1nc(N[C@@H]2C[C@H](O)CN(C(=O)OC(C)(C)C)C2)nnc1Cl
InChIInChI=1S/C14H22ClN5O3/c1-8-11(15)18-19-12(16-8)17-9-5-10(21)7-20(6-9)13(22)23-14(2,3)4/h9-10,21H,5-7H2,1-4H3,(H,16,17,19)/t9-,10+/m1/s1
InChIKeyWYVZCXNPZAYRJW-ZJUUUORDSA-N
XLogP1.62
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.82
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-5-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,5S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-5-hydroxypiperidine-1-carboxylate (CID 166153003) is tert-butyl (3R,5S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-5-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,5S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-5-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,5S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-5-hydroxypiperidine-1-carboxylate is Cc1nc(N[C@@H]2C[C@H](O)CN(C(=O)OC(C)(C)C)C2)nnc1Cl.
What is the InChIKey of tert-butyl (3R,5S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-5-hydroxypiperidine-1-carboxylate?
The InChIKey is WYVZCXNPZAYRJW-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H22ClN5O3/c1-8-11(15)18-19-12(16-8)17-9-5-10(21)7-20(6-9)13(22)23-14(2,3)4/h9-10,21H,5-7H2,1-4H3,(H,16,17,19)/t9-,10+/m1/s1.
What are the key properties of tert-butyl (3R,5S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-5-hydroxypiperidine-1-carboxylate?
tert-butyl (3R,5S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-5-hydroxypiperidine-1-carboxylate has a molecular weight of 343.82 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-5-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 166153003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).