tert-butyl N-[(2S,3R,4R)-2-ethenyl-5-oxo-4-prop-2-enyloxolan-3-yl]carbamate

C14H21NO4 — CID 162414298

IUPACtert-butyl N-[(2S,3R,4R)-2-ethenyl-5-oxo-4-prop-2-enyloxolan-3-yl]carbamate
SMILESC=CC[C@H]1C(=O)O[C@@H](C=C)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO4/c1-6-8-9-11(10(7-2)18-12(9)16)15-13(17)19-14(3,4)5/h6-7,9-11H,1-2,8H2,3-5H3,(H,15,17)/t9-,10+,11-/m1/s1
InChIKeyURODYMKTXMCNCM-OUAUKWLOSA-N
MW267.32 g/mol
LogP2.18
Rot. Bonds4

About tert-butyl N-[(2S,3R,4R)-2-ethenyl-5-oxo-4-prop-2-enyloxolan-3-yl]carbamate

tert-butyl N-[(2S,3R,4R)-2-ethenyl-5-oxo-4-prop-2-enyloxolan-3-yl]carbamate (PubChem CID 162414298) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R,4R)-2-ethenyl-5-oxo-4-prop-2-enyloxolan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R,4R)-2-ethenyl-5-oxo-4-prop-2-enyloxolan-3-yl]carbamate
PubChem CID162414298
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Nametert-butyl N-[(2S,3R,4R)-2-ethenyl-5-oxo-4-prop-2-enyloxolan-3-yl]carbamate
SMILESC=CC[C@H]1C(=O)O[C@@H](C=C)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO4/c1-6-8-9-11(10(7-2)18-12(9)16)15-13(17)19-14(3,4)5/h6-7,9-11H,1-2,8H2,3-5H3,(H,15,17)/t9-,10+,11-/m1/s1
InChIKeyURODYMKTXMCNCM-OUAUKWLOSA-N
XLogP2.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl N-(5-oxo-4,4-dipropyloxolan-3-yl)carbamate
CID 9881876
tert-Butyl N-[(1R*,2S*,5S*)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-2-yl]carbamate
CID 56595362
prop-2-enyl N-[(3S)-5-oxo-4,4-dipropyloxolan-3-yl]carbamate
CID 9838291
diexo-3-tert-Butoxycarbonylamino-7-oxa-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25631107
methyl N-(5-ethenyl-2-oxooxolan-3-yl)carbamate
CID 336195
tert-butyl N-[(3S,3aR,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl]carbamate
CID 10847582
tert-butyl 2-[(4R,5R)-2-oxo-5-prop-2-enyl-1,3-oxazolidin-4-yl]acetate
CID 11806785
Ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 72829183
prop-2-enyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101354363
methyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101354368
tert-butyl N-[(1R,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-2-yl]carbamate
CID 132934426
tert-butyl 2-[(4R,5R)-5-ethenyl-2-oxo-1,3-oxazolidin-4-yl]acetate
CID 134966293

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R,4R)-2-ethenyl-5-oxo-4-prop-2-enyloxolan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R,4R)-2-ethenyl-5-oxo-4-prop-2-enyloxolan-3-yl]carbamate (CID 162414298) is tert-butyl N-[(2S,3R,4R)-2-ethenyl-5-oxo-4-prop-2-enyloxolan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R,4R)-2-ethenyl-5-oxo-4-prop-2-enyloxolan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R,4R)-2-ethenyl-5-oxo-4-prop-2-enyloxolan-3-yl]carbamate is C=CC[C@H]1C(=O)O[C@@H](C=C)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R,4R)-2-ethenyl-5-oxo-4-prop-2-enyloxolan-3-yl]carbamate?
The InChIKey is URODYMKTXMCNCM-OUAUKWLOSA-N. The full InChI is InChI=1S/C14H21NO4/c1-6-8-9-11(10(7-2)18-12(9)16)15-13(17)19-14(3,4)5/h6-7,9-11H,1-2,8H2,3-5H3,(H,15,17)/t9-,10+,11-/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R,4R)-2-ethenyl-5-oxo-4-prop-2-enyloxolan-3-yl]carbamate?
tert-butyl N-[(2S,3R,4R)-2-ethenyl-5-oxo-4-prop-2-enyloxolan-3-yl]carbamate has a molecular weight of 267.32 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R,4R)-2-ethenyl-5-oxo-4-prop-2-enyloxolan-3-yl]carbamate is sourced from PubChem (CID 162414298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).