tert-butyl N-[1-[(3R,5S)-5-ethenyl-2-oxooxolan-3-yl]prop-2-enyl]carbamate

C14H21NO4 — CID 162414012

IUPACtert-butyl N-[1-[(3R,5S)-5-ethenyl-2-oxooxolan-3-yl]prop-2-enyl]carbamate
SMILESC=CC(NC(=O)OC(C)(C)C)[C@H]1C[C@@H](C=C)OC1=O
InChIInChI=1S/C14H21NO4/c1-6-9-8-10(12(16)18-9)11(7-2)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
InChIKeyLAZQMERSBHSIKE-DIOIDXFWSA-N
MW267.32 g/mol
LogP2.18
Rot. Bonds4

About tert-butyl N-[1-[(3R,5S)-5-ethenyl-2-oxooxolan-3-yl]prop-2-enyl]carbamate

tert-butyl N-[1-[(3R,5S)-5-ethenyl-2-oxooxolan-3-yl]prop-2-enyl]carbamate (PubChem CID 162414012) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is tert-butyl N-[1-[(3R,5S)-5-ethenyl-2-oxooxolan-3-yl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(3R,5S)-5-ethenyl-2-oxooxolan-3-yl]prop-2-enyl]carbamate
PubChem CID162414012
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Nametert-butyl N-[1-[(3R,5S)-5-ethenyl-2-oxooxolan-3-yl]prop-2-enyl]carbamate
SMILESC=CC(NC(=O)OC(C)(C)C)[C@H]1C[C@@H](C=C)OC1=O
InChIInChI=1S/C14H21NO4/c1-6-9-8-10(12(16)18-9)11(7-2)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
InChIKeyLAZQMERSBHSIKE-DIOIDXFWSA-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

tert-Butyl N-[(1R*,2S*,5S*)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-2-yl]carbamate
CID 56595362
ethyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
CID 102420537
ethyl (1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
CID 102420538
tert-butyl N-[(1R,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-2-yl]carbamate
CID 132934426
tert-butyl N-[(5S,8R)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-8-yl]carbamate
CID 162414154
tert-butyl N-[(2S,3R,4R)-2-ethenyl-5-oxo-4-prop-2-enyloxolan-3-yl]carbamate
CID 162414298
methyl (2R,3S)-2-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10492342
methyl (2S,3S)-2-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10516275
tert-butyl N-[(3S,4S,5S)-4-methyl-2-oxo-5-prop-1-en-2-yloxolan-3-yl]carbamate
CID 11391187
ethyl (1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
CID 46180705
tert-butyl N-[(1R,5S,8R)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-8-yl]carbamate
CID 56590354
tert-butyl N-[(1S,2S,5R)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-2-yl]carbamate
CID 56595481

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3R,5S)-5-ethenyl-2-oxooxolan-3-yl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[1-[(3R,5S)-5-ethenyl-2-oxooxolan-3-yl]prop-2-enyl]carbamate (CID 162414012) is tert-butyl N-[1-[(3R,5S)-5-ethenyl-2-oxooxolan-3-yl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(3R,5S)-5-ethenyl-2-oxooxolan-3-yl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(3R,5S)-5-ethenyl-2-oxooxolan-3-yl]prop-2-enyl]carbamate is C=CC(NC(=O)OC(C)(C)C)[C@H]1C[C@@H](C=C)OC1=O.
What is the InChIKey of tert-butyl N-[1-[(3R,5S)-5-ethenyl-2-oxooxolan-3-yl]prop-2-enyl]carbamate?
The InChIKey is LAZQMERSBHSIKE-DIOIDXFWSA-N. The full InChI is InChI=1S/C14H21NO4/c1-6-9-8-10(12(16)18-9)11(7-2)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-[1-[(3R,5S)-5-ethenyl-2-oxooxolan-3-yl]prop-2-enyl]carbamate?
tert-butyl N-[1-[(3R,5S)-5-ethenyl-2-oxooxolan-3-yl]prop-2-enyl]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-[1-[(3R,5S)-5-ethenyl-2-oxooxolan-3-yl]prop-2-enyl]carbamate is sourced from PubChem (CID 162414012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).