tert-butyl (3S)-3-(acetylsulfanylmethyl)-1,4-oxazepane-4-carboxylate

C13H23NO4S — CID 176612549

IUPACtert-butyl (3S)-3-(acetylsulfanylmethyl)-1,4-oxazepane-4-carboxylate
SMILESCC(=O)SC[C@@H]1COCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4S/c1-10(15)19-9-11-8-17-7-5-6-14(11)12(16)18-13(2,3)4/h11H,5-9H2,1-4H3/t11-/m0/s1
InChIKeyXOOYNUCMQUUYJI-NSHDSACASA-N
MW289.40 g/mol
LogP2.29
Rot. Bonds2

About tert-butyl (3S)-3-(acetylsulfanylmethyl)-1,4-oxazepane-4-carboxylate

tert-butyl (3S)-3-(acetylsulfanylmethyl)-1,4-oxazepane-4-carboxylate (PubChem CID 176612549) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is tert-butyl (3S)-3-(acetylsulfanylmethyl)-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(acetylsulfanylmethyl)-1,4-oxazepane-4-carboxylate
PubChem CID176612549
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Nametert-butyl (3S)-3-(acetylsulfanylmethyl)-1,4-oxazepane-4-carboxylate
SMILESCC(=O)SC[C@@H]1COCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4S/c1-10(15)19-9-11-8-17-7-5-6-14(11)12(16)18-13(2,3)4/h11H,5-9H2,1-4H3/t11-/m0/s1
InChIKeyXOOYNUCMQUUYJI-NSHDSACASA-N
XLogP2.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-ethylmorpholine-4-carboxylate
CID 135215862
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]propanoic acid
CID 53425042
(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid
CID 126623302
tert-butyl (3S)-3-(aminomethyl)morpholine-4-carboxylate;hydrochloride
CID 84819306
tert-butyl 2-[(oxolan-3-ylmethylamino)methyl]piperidine-1-carboxylate
CID 103896929
tert-butyl 3-[2-(chloromethoxy)-2-oxoethyl]morpholine-4-carboxylate
CID 165438860
tert-butyl (3S)-3-(1-fluoroethoxymethyl)morpholine-4-carboxylate
CID 134168093
tert-butyl 2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 13113449
tert-butyl (2R)-2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 96581061
tert-butyl 3-[(thian-3-ylamino)methyl]morpholine-4-carboxylate
CID 107249529
tert-butyl 3-(5-amino-2-chlorophenyl)-1,4-oxazepane-4-carboxylate
CID 146193874
tert-butyl 2-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]piperidine-1-carboxylate
CID 71936823

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(acetylsulfanylmethyl)-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(acetylsulfanylmethyl)-1,4-oxazepane-4-carboxylate (CID 176612549) is tert-butyl (3S)-3-(acetylsulfanylmethyl)-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(acetylsulfanylmethyl)-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(acetylsulfanylmethyl)-1,4-oxazepane-4-carboxylate is CC(=O)SC[C@@H]1COCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-(acetylsulfanylmethyl)-1,4-oxazepane-4-carboxylate?
The InChIKey is XOOYNUCMQUUYJI-NSHDSACASA-N. The full InChI is InChI=1S/C13H23NO4S/c1-10(15)19-9-11-8-17-7-5-6-14(11)12(16)18-13(2,3)4/h11H,5-9H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(acetylsulfanylmethyl)-1,4-oxazepane-4-carboxylate?
tert-butyl (3S)-3-(acetylsulfanylmethyl)-1,4-oxazepane-4-carboxylate has a molecular weight of 289.40 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(acetylsulfanylmethyl)-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 176612549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).