tert-butyl (2S)-6-hydroxy-2-(phenylmethoxymethyl)-6-(pyridin-2-ylmethyl)-1,4-oxazepane-4-carboxylate

C24H32N2O5 — CID 171841230

IUPACtert-butyl (2S)-6-hydroxy-2-(phenylmethoxymethyl)-6-(pyridin-2-ylmethyl)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](COCc2ccccc2)OCC(O)(Cc2ccccn2)C1
InChIInChI=1S/C24H32N2O5/c1-23(2,3)31-22(27)26-14-21(16-29-15-19-9-5-4-6-10-19)30-18-24(28,17-26)13-20-11-7-8-12-25-20/h4-12,21,28H,13-18H2,1-3H3/t21-,24?/m0/s1
InChIKeyKSPBUOUSUFEMMD-XEGCMXMBSA-N
MW428.53 g/mol
LogP3.21
Rot. Bonds6

About tert-butyl (2S)-6-hydroxy-2-(phenylmethoxymethyl)-6-(pyridin-2-ylmethyl)-1,4-oxazepane-4-carboxylate

tert-butyl (2S)-6-hydroxy-2-(phenylmethoxymethyl)-6-(pyridin-2-ylmethyl)-1,4-oxazepane-4-carboxylate (PubChem CID 171841230) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is tert-butyl (2S)-6-hydroxy-2-(phenylmethoxymethyl)-6-(pyridin-2-ylmethyl)-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-6-hydroxy-2-(phenylmethoxymethyl)-6-(pyridin-2-ylmethyl)-1,4-oxazepane-4-carboxylate
PubChem CID171841230
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Nametert-butyl (2S)-6-hydroxy-2-(phenylmethoxymethyl)-6-(pyridin-2-ylmethyl)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](COCc2ccccc2)OCC(O)(Cc2ccccn2)C1
InChIInChI=1S/C24H32N2O5/c1-23(2,3)31-22(27)26-14-21(16-29-15-19-9-5-4-6-10-19)30-18-24(28,17-26)13-20-11-7-8-12-25-20/h4-12,21,28H,13-18H2,1-3H3/t21-,24?/m0/s1
InChIKeyKSPBUOUSUFEMMD-XEGCMXMBSA-N
XLogP3.21
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-6-hydroxy-2-(phenylmethoxymethyl)-6-(pyridin-2-ylmethyl)-1,4-oxazepane-4-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,6S)-2-(hydroxymethyl)-6-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 124656833
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tert-butyl 3-amino-3-(pyridin-2-ylmethyl)pyrrolidine-1-carboxylate
CID 83694152
tert-butyl 3-hydroxy-3-(6-phenylmethoxyhexyl)azetidine-1-carboxylate
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1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid
CID 130942511
tert-butyl 2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 22001466
tert-butyl (2S,3R)-3-hydroxy-3-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 58149386
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid
CID 97173976
tert-butyl 3-(oxiran-2-yl)-3-pyridin-2-ylazetidine-1-carboxylate
CID 135396869
tert-butyl 3-(aminomethyl)-3-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 178200596
tert-butyl 2-(phenylmethoxymethyl)-4-quinolin-4-ylpiperazine-1-carboxylate
CID 24947445

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-6-hydroxy-2-(phenylmethoxymethyl)-6-(pyridin-2-ylmethyl)-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl (2S)-6-hydroxy-2-(phenylmethoxymethyl)-6-(pyridin-2-ylmethyl)-1,4-oxazepane-4-carboxylate (CID 171841230) is tert-butyl (2S)-6-hydroxy-2-(phenylmethoxymethyl)-6-(pyridin-2-ylmethyl)-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-6-hydroxy-2-(phenylmethoxymethyl)-6-(pyridin-2-ylmethyl)-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-6-hydroxy-2-(phenylmethoxymethyl)-6-(pyridin-2-ylmethyl)-1,4-oxazepane-4-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](COCc2ccccc2)OCC(O)(Cc2ccccn2)C1.
What is the InChIKey of tert-butyl (2S)-6-hydroxy-2-(phenylmethoxymethyl)-6-(pyridin-2-ylmethyl)-1,4-oxazepane-4-carboxylate?
The InChIKey is KSPBUOUSUFEMMD-XEGCMXMBSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-23(2,3)31-22(27)26-14-21(16-29-15-19-9-5-4-6-10-19)30-18-24(28,17-26)13-20-11-7-8-12-25-20/h4-12,21,28H,13-18H2,1-3H3/t21-,24?/m0/s1.
What are the key properties of tert-butyl (2S)-6-hydroxy-2-(phenylmethoxymethyl)-6-(pyridin-2-ylmethyl)-1,4-oxazepane-4-carboxylate?
tert-butyl (2S)-6-hydroxy-2-(phenylmethoxymethyl)-6-(pyridin-2-ylmethyl)-1,4-oxazepane-4-carboxylate has a molecular weight of 428.53 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-6-hydroxy-2-(phenylmethoxymethyl)-6-(pyridin-2-ylmethyl)-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 171841230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).