tert-butyl N-[(2R,4S,5S)-2-but-3-enyl-4-methyl-6-oxo-1,3-dioxan-5-yl]carbamate

C14H23NO5 — CID 118425564

IUPACtert-butyl N-[(2R,4S,5S)-2-but-3-enyl-4-methyl-6-oxo-1,3-dioxan-5-yl]carbamate
SMILESC=CCC[C@H]1OC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)O1
InChIInChI=1S/C14H23NO5/c1-6-7-8-10-18-9(2)11(12(16)19-10)15-13(17)20-14(3,4)5/h6,9-11H,1,7-8H2,2-5H3,(H,15,17)/t9-,10+,11-/m0/s1
InChIKeyNROUZQAITSUBAT-AXFHLTTASA-N
MW285.34 g/mol
LogP2.13
Rot. Bonds4

About tert-butyl N-[(2R,4S,5S)-2-but-3-enyl-4-methyl-6-oxo-1,3-dioxan-5-yl]carbamate

tert-butyl N-[(2R,4S,5S)-2-but-3-enyl-4-methyl-6-oxo-1,3-dioxan-5-yl]carbamate (PubChem CID 118425564) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is tert-butyl N-[(2R,4S,5S)-2-but-3-enyl-4-methyl-6-oxo-1,3-dioxan-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,4S,5S)-2-but-3-enyl-4-methyl-6-oxo-1,3-dioxan-5-yl]carbamate
PubChem CID118425564
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Nametert-butyl N-[(2R,4S,5S)-2-but-3-enyl-4-methyl-6-oxo-1,3-dioxan-5-yl]carbamate
SMILESC=CCC[C@H]1OC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)O1
InChIInChI=1S/C14H23NO5/c1-6-7-8-10-18-9(2)11(12(16)19-10)15-13(17)20-14(3,4)5/h6,9-11H,1,7-8H2,2-5H3,(H,15,17)/t9-,10+,11-/m0/s1
InChIKeyNROUZQAITSUBAT-AXFHLTTASA-N
XLogP2.13
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2R,4S,5S)-2-but-3-enyl-4-methyl-6-oxo-1,3-dioxan-5-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(4R)-6-but-3-enyl-4-methyl-2-oxooxan-3-yl]carbamate
CID 89182531
tert-butyl N-(2-methyl-4-oxo-1-prop-2-enylazetidin-3-yl)carbamate
CID 73110709
tert-butyl N-[(2S)-4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxetan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 24849148
tert-butyl N-[(2R,3R,4R,5R)-4,5-dihydroxy-2-methyl-6-oxooxan-3-yl]carbamate
CID 130763656
tert-butyl (2S)-2-but-3-enyl-4-oxoazetidine-1-carboxylate
CID 95898037
tert-butyl (3S,5R)-5-ethenyl-2-oxooxolane-3-carboxylate
CID 135075547
tert-butyl N-[2-(but-3-enylamino)cyclohexyl]carbamate
CID 68975767
tert-butyl N-[[(2R,3S)-3-ethenyloxiran-2-yl]methyl]carbamate
CID 100948093
tert-butyl N-hex-5-enoylcarbamate
CID 101433045
tert-butyl N-[(2S,3S,4S)-3,6-dihydroxy-2-methyloxan-4-yl]carbamate
CID 15344114
tert-butyl N-[2-(hydroxymethyl)-4-oxoazetidin-3-yl]carbamate
CID 14329172
tert-butyl N-[(3S,4S)-4-[bis(prop-2-enyl)amino]oxolan-3-yl]carbamate
CID 131732612

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,4S,5S)-2-but-3-enyl-4-methyl-6-oxo-1,3-dioxan-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,4S,5S)-2-but-3-enyl-4-methyl-6-oxo-1,3-dioxan-5-yl]carbamate (CID 118425564) is tert-butyl N-[(2R,4S,5S)-2-but-3-enyl-4-methyl-6-oxo-1,3-dioxan-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,4S,5S)-2-but-3-enyl-4-methyl-6-oxo-1,3-dioxan-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,4S,5S)-2-but-3-enyl-4-methyl-6-oxo-1,3-dioxan-5-yl]carbamate is C=CCC[C@H]1OC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)O1.
What is the InChIKey of tert-butyl N-[(2R,4S,5S)-2-but-3-enyl-4-methyl-6-oxo-1,3-dioxan-5-yl]carbamate?
The InChIKey is NROUZQAITSUBAT-AXFHLTTASA-N. The full InChI is InChI=1S/C14H23NO5/c1-6-7-8-10-18-9(2)11(12(16)19-10)15-13(17)20-14(3,4)5/h6,9-11H,1,7-8H2,2-5H3,(H,15,17)/t9-,10+,11-/m0/s1.
What are the key properties of tert-butyl N-[(2R,4S,5S)-2-but-3-enyl-4-methyl-6-oxo-1,3-dioxan-5-yl]carbamate?
tert-butyl N-[(2R,4S,5S)-2-but-3-enyl-4-methyl-6-oxo-1,3-dioxan-5-yl]carbamate has a molecular weight of 285.34 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,4S,5S)-2-but-3-enyl-4-methyl-6-oxo-1,3-dioxan-5-yl]carbamate is sourced from PubChem (CID 118425564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).