benzyl 5,5-dideuterio-3-methoxy-1,4-oxazepane-4-carboxylate

C14H19NO4 — CID 176776210

IUPACbenzyl 5,5-dideuterio-3-methoxy-1,4-oxazepane-4-carboxylate
SMILES[2H]C1([2H])CCOCC(OC)N1C(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO4/c1-17-13-11-18-9-5-8-15(13)14(16)19-10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3/i8D2
InChIKeyWYDRIEZOGQEHNZ-MGVXTIMCSA-N
MW267.32 g/mol
LogP2.02
Rot. Bonds3

About benzyl 5,5-dideuterio-3-methoxy-1,4-oxazepane-4-carboxylate

benzyl 5,5-dideuterio-3-methoxy-1,4-oxazepane-4-carboxylate (PubChem CID 176776210) has the molecular formula C14H19NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is benzyl 5,5-dideuterio-3-methoxy-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Namebenzyl 5,5-dideuterio-3-methoxy-1,4-oxazepane-4-carboxylate
PubChem CID176776210
Molecular FormulaC14H19NO4
Molecular Weight267.32 g/mol
Exact Mass267.14
IUPAC Namebenzyl 5,5-dideuterio-3-methoxy-1,4-oxazepane-4-carboxylate
SMILES[2H]C1([2H])CCOCC(OC)N1C(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO4/c1-17-13-11-18-9-5-8-15(13)14(16)19-10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3/i8D2
InChIKeyWYDRIEZOGQEHNZ-MGVXTIMCSA-N
XLogP2.02
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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benzyl (2R,3R)-3-methoxy-2-methylazetidine-1-carboxylate
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(4S)-3-phenylmethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid
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2-O-benzyl 3-O-methyl (3S,3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 135317961
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CID 87302423
benzyl 3-(2-bromoacetyl)morpholine-4-carboxylate
CID 104701369
benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 21051103
(3-methoxymorpholin-4-yl)-phenylmethanone
CID 15379431
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Frequently Asked Questions

What is the IUPAC name of benzyl 5,5-dideuterio-3-methoxy-1,4-oxazepane-4-carboxylate?
The IUPAC name of benzyl 5,5-dideuterio-3-methoxy-1,4-oxazepane-4-carboxylate (CID 176776210) is benzyl 5,5-dideuterio-3-methoxy-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for benzyl 5,5-dideuterio-3-methoxy-1,4-oxazepane-4-carboxylate?
The canonical SMILES for benzyl 5,5-dideuterio-3-methoxy-1,4-oxazepane-4-carboxylate is [2H]C1([2H])CCOCC(OC)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5,5-dideuterio-3-methoxy-1,4-oxazepane-4-carboxylate?
The InChIKey is WYDRIEZOGQEHNZ-MGVXTIMCSA-N. The full InChI is InChI=1S/C14H19NO4/c1-17-13-11-18-9-5-8-15(13)14(16)19-10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3/i8D2.
What are the key properties of benzyl 5,5-dideuterio-3-methoxy-1,4-oxazepane-4-carboxylate?
benzyl 5,5-dideuterio-3-methoxy-1,4-oxazepane-4-carboxylate has a molecular weight of 267.32 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5,5-dideuterio-3-methoxy-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 176776210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).