tert-butyl 5-(2-hydroxyethyl)-1,4-oxazepane-4-carboxylate

C12H23NO4 — CID 141310875

IUPACtert-butyl 5-(2-hydroxyethyl)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCCC1CCO
InChIInChI=1S/C12H23NO4/c1-12(2,3)17-11(15)13-6-9-16-8-5-10(13)4-7-14/h10,14H,4-9H2,1-3H3
InChIKeyVUDCCSPPKFKMCI-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.39
Rot. Bonds2

About tert-butyl 5-(2-hydroxyethyl)-1,4-oxazepane-4-carboxylate

tert-butyl 5-(2-hydroxyethyl)-1,4-oxazepane-4-carboxylate (PubChem CID 141310875) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is tert-butyl 5-(2-hydroxyethyl)-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2-hydroxyethyl)-1,4-oxazepane-4-carboxylate
PubChem CID141310875
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nametert-butyl 5-(2-hydroxyethyl)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCCC1CCO
InChIInChI=1S/C12H23NO4/c1-12(2,3)17-11(15)13-6-9-16-8-5-10(13)4-7-14/h10,14H,4-9H2,1-3H3
InChIKeyVUDCCSPPKFKMCI-UHFFFAOYSA-N
XLogP1.39
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl (2S,4S)-4-amino-2-(2-hydroxyethyl)piperidine-1-carboxylate
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ditert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1,4-dicarboxylate
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tert-butyl (3S)-3-(aminomethyl)morpholine-4-carboxylate;hydrochloride
CID 84819306
tert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1-carboxylate
CID 12046236
tert-butyl 2-(2-hydroxyethyl)-4-oxopiperidine-1-carboxylate
CID 167717714
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142
tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)piperidine-1-carboxylate
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tert-butyl morpholine-4-carboxylate;propan-1-ol
CID 145379856
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-hydroxyethyl)-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl 5-(2-hydroxyethyl)-1,4-oxazepane-4-carboxylate (CID 141310875) is tert-butyl 5-(2-hydroxyethyl)-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 5-(2-hydroxyethyl)-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl 5-(2-hydroxyethyl)-1,4-oxazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCOCCC1CCO.
What is the InChIKey of tert-butyl 5-(2-hydroxyethyl)-1,4-oxazepane-4-carboxylate?
The InChIKey is VUDCCSPPKFKMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-12(2,3)17-11(15)13-6-9-16-8-5-10(13)4-7-14/h10,14H,4-9H2,1-3H3.
What are the key properties of tert-butyl 5-(2-hydroxyethyl)-1,4-oxazepane-4-carboxylate?
tert-butyl 5-(2-hydroxyethyl)-1,4-oxazepane-4-carboxylate has a molecular weight of 245.32 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-hydroxyethyl)-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 141310875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).