tert-butyl (2S,5R)-5-hydroxy-2-methyl-2-(phenylmethoxymethyl)-1,3-oxazepane-3-carboxylate

C19H29NO5 — CID 175611831

IUPACtert-butyl (2S,5R)-5-hydroxy-2-methyl-2-(phenylmethoxymethyl)-1,3-oxazepane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)CCO[C@@]1(C)COCc1ccccc1
InChIInChI=1S/C19H29NO5/c1-18(2,3)25-17(22)20-12-16(21)10-11-24-19(20,4)14-23-13-15-8-6-5-7-9-15/h5-9,16,21H,10-14H2,1-4H3/t16-,19+/m1/s1
InChIKeyUGOCNFMFRDSDQE-APWZRJJASA-N
MW351.44 g/mol
LogP2.94
Rot. Bonds4

About tert-butyl (2S,5R)-5-hydroxy-2-methyl-2-(phenylmethoxymethyl)-1,3-oxazepane-3-carboxylate

tert-butyl (2S,5R)-5-hydroxy-2-methyl-2-(phenylmethoxymethyl)-1,3-oxazepane-3-carboxylate (PubChem CID 175611831) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is tert-butyl (2S,5R)-5-hydroxy-2-methyl-2-(phenylmethoxymethyl)-1,3-oxazepane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-5-hydroxy-2-methyl-2-(phenylmethoxymethyl)-1,3-oxazepane-3-carboxylate
PubChem CID175611831
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Nametert-butyl (2S,5R)-5-hydroxy-2-methyl-2-(phenylmethoxymethyl)-1,3-oxazepane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)CCO[C@@]1(C)COCc1ccccc1
InChIInChI=1S/C19H29NO5/c1-18(2,3)25-17(22)20-12-16(21)10-11-24-19(20,4)14-23-13-15-8-6-5-7-9-15/h5-9,16,21H,10-14H2,1-4H3/t16-,19+/m1/s1
InChIKeyUGOCNFMFRDSDQE-APWZRJJASA-N
XLogP2.94
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 2-O-methyl (4R)-4-hydroxy-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 156704536
2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate
CID 16757422
tert-butyl (2R,3S)-3-tert-butyl-2-dimethylsilyloxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 173329573
tert-butyl (4S)-2,2-dimethyl-4-[[1-(phenylmethoxymethyl)cyclopropyl]methyl]-1,3-oxazolidine-3-carboxylate
CID 22882480
(4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 171098258
1-O-tert-butyl 2-O-methyl 2-(phenylmethoxymethyl)-4-trimethylsilyloxypyrrolidine-1,2-dicarboxylate
CID 174039853
tert-butyl 2-(methylcarbamoyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 123270754
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid
CID 130942511
tert-butyl (3R,4S)-2,2-bis(hydroxymethyl)-4-methyl-3-phenylmethoxypyrrolidine-1-carboxylate
CID 11953306
tert-butyl (3S)-3-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 20648537
tert-butyl 2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 22001466
tert-butyl (2S,3R)-3-hydroxy-3-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 58149386

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-5-hydroxy-2-methyl-2-(phenylmethoxymethyl)-1,3-oxazepane-3-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-5-hydroxy-2-methyl-2-(phenylmethoxymethyl)-1,3-oxazepane-3-carboxylate (CID 175611831) is tert-butyl (2S,5R)-5-hydroxy-2-methyl-2-(phenylmethoxymethyl)-1,3-oxazepane-3-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-5-hydroxy-2-methyl-2-(phenylmethoxymethyl)-1,3-oxazepane-3-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-5-hydroxy-2-methyl-2-(phenylmethoxymethyl)-1,3-oxazepane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)CCO[C@@]1(C)COCc1ccccc1.
What is the InChIKey of tert-butyl (2S,5R)-5-hydroxy-2-methyl-2-(phenylmethoxymethyl)-1,3-oxazepane-3-carboxylate?
The InChIKey is UGOCNFMFRDSDQE-APWZRJJASA-N. The full InChI is InChI=1S/C19H29NO5/c1-18(2,3)25-17(22)20-12-16(21)10-11-24-19(20,4)14-23-13-15-8-6-5-7-9-15/h5-9,16,21H,10-14H2,1-4H3/t16-,19+/m1/s1.
What are the key properties of tert-butyl (2S,5R)-5-hydroxy-2-methyl-2-(phenylmethoxymethyl)-1,3-oxazepane-3-carboxylate?
tert-butyl (2S,5R)-5-hydroxy-2-methyl-2-(phenylmethoxymethyl)-1,3-oxazepane-3-carboxylate has a molecular weight of 351.44 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-5-hydroxy-2-methyl-2-(phenylmethoxymethyl)-1,3-oxazepane-3-carboxylate is sourced from PubChem (CID 175611831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).