tert-butyl (3S,6S)-6-(2-methylpropyl)-2-oxo-3-prop-2-enylmorpholine-4-carboxylate

C16H27NO4 — CID 67789885

IUPACtert-butyl (3S,6S)-6-(2-methylpropyl)-2-oxo-3-prop-2-enylmorpholine-4-carboxylate
SMILESC=CC[C@H]1C(=O)O[C@@H](CC(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-7-8-13-14(18)20-12(9-11(2)3)10-17(13)15(19)21-16(4,5)6/h7,11-13H,1,8-10H2,2-6H3/t12-,13-/m0/s1
InChIKeyWRCHZZWCNSIOMX-STQMWFEESA-N
MW297.40 g/mol
LogP3.14
Rot. Bonds4

About tert-butyl (3S,6S)-6-(2-methylpropyl)-2-oxo-3-prop-2-enylmorpholine-4-carboxylate

tert-butyl (3S,6S)-6-(2-methylpropyl)-2-oxo-3-prop-2-enylmorpholine-4-carboxylate (PubChem CID 67789885) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is tert-butyl (3S,6S)-6-(2-methylpropyl)-2-oxo-3-prop-2-enylmorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,6S)-6-(2-methylpropyl)-2-oxo-3-prop-2-enylmorpholine-4-carboxylate
PubChem CID67789885
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Nametert-butyl (3S,6S)-6-(2-methylpropyl)-2-oxo-3-prop-2-enylmorpholine-4-carboxylate
SMILESC=CC[C@H]1C(=O)O[C@@H](CC(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-7-8-13-14(18)20-12(9-11(2)3)10-17(13)15(19)21-16(4,5)6/h7,11-13H,1,8-10H2,2-6H3/t12-,13-/m0/s1
InChIKeyWRCHZZWCNSIOMX-STQMWFEESA-N
XLogP3.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-propan-2-ylidene-2-prop-2-enylpyrrolidine-1-carboxylate
CID 71473269
tert-butyl (1S,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 101479041
tert-butyl (2S)-2-(2-methylpropyl)-4-oxopyrrolidine-1-carboxylate
CID 24813169
tert-butyl 4-oxo-2-prop-2-enylpiperidine-1-carboxylate
CID 18340820
tert-butyl 2-(2-methylpropyl)azetidine-1-carboxylate
CID 143769589
tert-butyl 2-prop-2-enylpyrrolidine-1-carboxylate
CID 3755290
tert-butyl (2R)-2-prop-2-enoxypyrrolidine-1-carboxylate
CID 59825158
tert-butyl (2S)-2-(2-methylpropyl)-2,5-dihydropyrrole-1-carboxylate
CID 100958735
tert-butyl 2,5-bis(2-methylpropyl)piperazine-1-carboxylate
CID 156757894
tert-butyl (3R,5S)-5-(2-methylpropyl)-4-oxo-1-oxa-6-azaspiro[2.3]hexane-6-carboxylate
CID 134242401
tert-butyl 3-ethyl-2-(methoxymethyl)-4-prop-2-enylpyrrolidine-1-carboxylate
CID 142237925
tert-butyl 3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate
CID 20780852

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,6S)-6-(2-methylpropyl)-2-oxo-3-prop-2-enylmorpholine-4-carboxylate?
The IUPAC name of tert-butyl (3S,6S)-6-(2-methylpropyl)-2-oxo-3-prop-2-enylmorpholine-4-carboxylate (CID 67789885) is tert-butyl (3S,6S)-6-(2-methylpropyl)-2-oxo-3-prop-2-enylmorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (3S,6S)-6-(2-methylpropyl)-2-oxo-3-prop-2-enylmorpholine-4-carboxylate?
The canonical SMILES for tert-butyl (3S,6S)-6-(2-methylpropyl)-2-oxo-3-prop-2-enylmorpholine-4-carboxylate is C=CC[C@H]1C(=O)O[C@@H](CC(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S,6S)-6-(2-methylpropyl)-2-oxo-3-prop-2-enylmorpholine-4-carboxylate?
The InChIKey is WRCHZZWCNSIOMX-STQMWFEESA-N. The full InChI is InChI=1S/C16H27NO4/c1-7-8-13-14(18)20-12(9-11(2)3)10-17(13)15(19)21-16(4,5)6/h7,11-13H,1,8-10H2,2-6H3/t12-,13-/m0/s1.
What are the key properties of tert-butyl (3S,6S)-6-(2-methylpropyl)-2-oxo-3-prop-2-enylmorpholine-4-carboxylate?
tert-butyl (3S,6S)-6-(2-methylpropyl)-2-oxo-3-prop-2-enylmorpholine-4-carboxylate has a molecular weight of 297.40 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,6S)-6-(2-methylpropyl)-2-oxo-3-prop-2-enylmorpholine-4-carboxylate is sourced from PubChem (CID 67789885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).