benzyl (6R,7R)-6,7-dihydroxy-1,4-oxazocane-4-carboxylate

C14H19NO5 — CID 122547436

IUPACbenzyl (6R,7R)-6,7-dihydroxy-1,4-oxazocane-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CCOC[C@@H](O)[C@H](O)C1
InChIInChI=1S/C14H19NO5/c16-12-8-15(6-7-19-10-13(12)17)14(18)20-9-11-4-2-1-3-5-11/h1-5,12-13,16-17H,6-10H2/t12-,13-/m1/s1
InChIKeyOCLVNZWNKBMOCZ-CHWSQXEVSA-N
MW281.31 g/mol
LogP0.38
Rot. Bonds2

About benzyl (6R,7R)-6,7-dihydroxy-1,4-oxazocane-4-carboxylate

benzyl (6R,7R)-6,7-dihydroxy-1,4-oxazocane-4-carboxylate (PubChem CID 122547436) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is benzyl (6R,7R)-6,7-dihydroxy-1,4-oxazocane-4-carboxylate.

Molecular Properties

Compound Namebenzyl (6R,7R)-6,7-dihydroxy-1,4-oxazocane-4-carboxylate
PubChem CID122547436
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Namebenzyl (6R,7R)-6,7-dihydroxy-1,4-oxazocane-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CCOC[C@@H](O)[C@H](O)C1
InChIInChI=1S/C14H19NO5/c16-12-8-15(6-7-19-10-13(12)17)14(18)20-9-11-4-2-1-3-5-11/h1-5,12-13,16-17H,6-10H2/t12-,13-/m1/s1
InChIKeyOCLVNZWNKBMOCZ-CHWSQXEVSA-N
XLogP0.38
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(6R)-4-phenylmethoxycarbonyl-1,4-oxazepan-6-yl]methyl]benzoic acid
CID 124974025
benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 118230294
benzyl (2R)-2-ethylmorpholine-4-carboxylate
CID 164672406
(2S)-4-phenylmethoxycarbonylmorpholine-2-carboxylate
CID 86324765
benzyl 4-benzyl-3-hydroxypiperidine-1-carboxylate
CID 142093012
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
benzyl (2S)-2-formylmorpholine-4-carboxylate
CID 118280798
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (3R)-4-amino-3-hydroxyazepane-1-carboxylate
CID 67555799
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl (3R)-3-(aminomethyl)morpholine-4-carboxylate
CID 91666877

Frequently Asked Questions

What is the IUPAC name of benzyl (6R,7R)-6,7-dihydroxy-1,4-oxazocane-4-carboxylate?
The IUPAC name of benzyl (6R,7R)-6,7-dihydroxy-1,4-oxazocane-4-carboxylate (CID 122547436) is benzyl (6R,7R)-6,7-dihydroxy-1,4-oxazocane-4-carboxylate.
What is the SMILES notation for benzyl (6R,7R)-6,7-dihydroxy-1,4-oxazocane-4-carboxylate?
The canonical SMILES for benzyl (6R,7R)-6,7-dihydroxy-1,4-oxazocane-4-carboxylate is O=C(OCc1ccccc1)N1CCOC[C@@H](O)[C@H](O)C1.
What is the InChIKey of benzyl (6R,7R)-6,7-dihydroxy-1,4-oxazocane-4-carboxylate?
The InChIKey is OCLVNZWNKBMOCZ-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H19NO5/c16-12-8-15(6-7-19-10-13(12)17)14(18)20-9-11-4-2-1-3-5-11/h1-5,12-13,16-17H,6-10H2/t12-,13-/m1/s1.
What are the key properties of benzyl (6R,7R)-6,7-dihydroxy-1,4-oxazocane-4-carboxylate?
benzyl (6R,7R)-6,7-dihydroxy-1,4-oxazocane-4-carboxylate has a molecular weight of 281.31 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6R,7R)-6,7-dihydroxy-1,4-oxazocane-4-carboxylate is sourced from PubChem (CID 122547436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).