tert-butyl 3-hydroxy-2,3,4,5-tetrahydroazepine-1-carboxylate

C11H19NO3 — CID 172863225

IUPACtert-butyl 3-hydroxy-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CCCC(O)C1
InChIInChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-7-5-4-6-9(13)8-12/h5,7,9,13H,4,6,8H2,1-3H3
InChIKeyZQERNKLJEQFUIC-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.89
Rot. Bonds

About tert-butyl 3-hydroxy-2,3,4,5-tetrahydroazepine-1-carboxylate

tert-butyl 3-hydroxy-2,3,4,5-tetrahydroazepine-1-carboxylate (PubChem CID 172863225) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-2,3,4,5-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-2,3,4,5-tetrahydroazepine-1-carboxylate
PubChem CID172863225
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nametert-butyl 3-hydroxy-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CCCC(O)C1
InChIInChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-7-5-4-6-9(13)8-12/h5,7,9,13H,4,6,8H2,1-3H3
InChIKeyZQERNKLJEQFUIC-UHFFFAOYSA-N
XLogP1.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-(hydroxymethyl)-2,3-dihydropyrrole-1-carboxylate
CID 11458291
tert-butyl (2S,3R)-3-hydroxy-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 24854144
tert-butyl N-(4-hydroxyhept-6-enyl)-N-methylcarbamate
CID 23122168
tert-butyl N-(3-hydroxyhex-5-enyl)-N-methylcarbamate
CID 23122180
Tert-butyl 2-(hydroxymethyl)-2,3-dihydropyrrole-1-carboxylate
CID 72969633
tert-butyl N-[(4S)-4-hydroxyhept-6-enyl]-N-methylcarbamate
CID 87732849
tert-butyl N-[(4R)-4-hydroxyhept-6-enyl]-N-methylcarbamate
CID 87733017
[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrol-2-yl]methyloxidanium
CID 144362225
tert-butyl (2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 167528401
Tert-butyl (2-hydroxypent-4-EN-1-YL)(methyl)carbamate
CID 172108248
tert-butyl (3S)-3-hydroxy-2-prop-2-enylazetidine-1-carboxylate
CID 176037174
tert-butyl (2S,3R)-3-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 10988039

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-2,3,4,5-tetrahydroazepine-1-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-2,3,4,5-tetrahydroazepine-1-carboxylate (CID 172863225) is tert-butyl 3-hydroxy-2,3,4,5-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-2,3,4,5-tetrahydroazepine-1-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-2,3,4,5-tetrahydroazepine-1-carboxylate is CC(C)(C)OC(=O)N1C=CCCC(O)C1.
What is the InChIKey of tert-butyl 3-hydroxy-2,3,4,5-tetrahydroazepine-1-carboxylate?
The InChIKey is ZQERNKLJEQFUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-7-5-4-6-9(13)8-12/h5,7,9,13H,4,6,8H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxy-2,3,4,5-tetrahydroazepine-1-carboxylate?
tert-butyl 3-hydroxy-2,3,4,5-tetrahydroazepine-1-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 1.89, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-2,3,4,5-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 172863225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).