tert-butyl (3R,4S)-4-hydroxy-3-(pyridine-4-carbonylamino)azepane-1-carboxylate

C17H25N3O4 — CID 12993582

IUPACtert-butyl (3R,4S)-4-hydroxy-3-(pyridine-4-carbonylamino)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](O)[C@H](NC(=O)c2ccncc2)C1
InChIInChI=1S/C17H25N3O4/c1-17(2,3)24-16(23)20-10-4-5-14(21)13(11-20)19-15(22)12-6-8-18-9-7-12/h6-9,13-14,21H,4-5,10-11H2,1-3H3,(H,19,22)/t13-,14+/m1/s1
InChIKeyNICJXCVTVHYXLO-KGLIPLIRSA-N
MW335.40 g/mol
LogP1.57
Rot. Bonds2

About tert-butyl (3R,4S)-4-hydroxy-3-(pyridine-4-carbonylamino)azepane-1-carboxylate

tert-butyl (3R,4S)-4-hydroxy-3-(pyridine-4-carbonylamino)azepane-1-carboxylate (PubChem CID 12993582) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-hydroxy-3-(pyridine-4-carbonylamino)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-hydroxy-3-(pyridine-4-carbonylamino)azepane-1-carboxylate
PubChem CID12993582
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Nametert-butyl (3R,4S)-4-hydroxy-3-(pyridine-4-carbonylamino)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](O)[C@H](NC(=O)c2ccncc2)C1
InChIInChI=1S/C17H25N3O4/c1-17(2,3)24-16(23)20-10-4-5-14(21)13(11-20)19-15(22)12-6-8-18-9-7-12/h6-9,13-14,21H,4-5,10-11H2,1-3H3,(H,19,22)/t13-,14+/m1/s1
InChIKeyNICJXCVTVHYXLO-KGLIPLIRSA-N
XLogP1.57
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl (3S,4S)-4-hydroxy-3-methylazepane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-hydroxy-3-(pyridine-4-carbonylamino)azepane-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-4-hydroxy-3-(pyridine-4-carbonylamino)azepane-1-carboxylate (CID 12993582) is tert-butyl (3R,4S)-4-hydroxy-3-(pyridine-4-carbonylamino)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-4-hydroxy-3-(pyridine-4-carbonylamino)azepane-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-4-hydroxy-3-(pyridine-4-carbonylamino)azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](O)[C@H](NC(=O)c2ccncc2)C1.
What is the InChIKey of tert-butyl (3R,4S)-4-hydroxy-3-(pyridine-4-carbonylamino)azepane-1-carboxylate?
The InChIKey is NICJXCVTVHYXLO-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-17(2,3)24-16(23)20-10-4-5-14(21)13(11-20)19-15(22)12-6-8-18-9-7-12/h6-9,13-14,21H,4-5,10-11H2,1-3H3,(H,19,22)/t13-,14+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-4-hydroxy-3-(pyridine-4-carbonylamino)azepane-1-carboxylate?
tert-butyl (3R,4S)-4-hydroxy-3-(pyridine-4-carbonylamino)azepane-1-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-hydroxy-3-(pyridine-4-carbonylamino)azepane-1-carboxylate is sourced from PubChem (CID 12993582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).