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

C12H19NO4 — CID 131034201

IUPACtert-butyl N-[(2S,3R)-5-oxo-2-prop-2-enyloxolan-3-yl]carbamate
SMILESC=CC[C@@H]1OC(=O)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO4/c1-5-6-9-8(7-10(14)16-9)13-11(15)17-12(2,3)4/h5,8-9H,1,6-7H2,2-4H3,(H,13,15)/t8-,9+/m1/s1
InChIKeyWPAHISNNPVSOIW-BDAKNGLRSA-N
MW241.29 g/mol
LogP1.77
Rot. Bonds3

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

tert-butyl N-[(2S,3R)-5-oxo-2-prop-2-enyloxolan-3-yl]carbamate (PubChem CID 131034201) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-5-oxo-2-prop-2-enyloxolan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-5-oxo-2-prop-2-enyloxolan-3-yl]carbamate
PubChem CID131034201
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nametert-butyl N-[(2S,3R)-5-oxo-2-prop-2-enyloxolan-3-yl]carbamate
SMILESC=CC[C@@H]1OC(=O)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO4/c1-5-6-9-8(7-10(14)16-9)13-11(15)17-12(2,3)4/h5,8-9H,1,6-7H2,2-4H3,(H,13,15)/t8-,9+/m1/s1
InChIKeyWPAHISNNPVSOIW-BDAKNGLRSA-N
XLogP1.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.77
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 2-[(4R,5R)-2-oxo-5-prop-2-enyl-1,3-oxazolidin-4-yl]acetate
CID 11806785
methyl (2S)-2-[(tert-butoxycarbonyl)amino]hept-6-enoate
CID 100999449
tert-butyl 2-[(4R,5R)-5-ethenyl-2-oxo-1,3-oxazolidin-4-yl]acetate
CID 134966293
tert-butyl N-[(2S,3R,4R)-2-ethenyl-5-oxo-4-prop-2-enyloxolan-3-yl]carbamate
CID 162414298
ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 71742325
(S)-Ethyl 3-((tert-butoxycarbonyl)amino)-2,2-difluorohept-6-enoate
CID 78166383
butyl N-(5-ethenyl-2-oxooxolan-3-yl)carbamate
CID 336196
tert-butyl N-(4-oxo-2-prop-2-enyloxolan-3-yl)carbamate
CID 69593332
prop-2-enyl N-[(3S)-5-oxo-2-propan-2-yloxolan-3-yl]carbamate
CID 89169242
2-((4R,5R)-5-((R)-But-3-en-2-yl)-2-oxooxazolidin-4-yl)acetic acid
CID 102314450
2-[(4R,5R)-5-but-3-en-2-yl-2-oxo-1,3-oxazolidin-4-yl]acetic acid
CID 118432389
[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] hept-6-enoate
CID 170693414

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-5-oxo-2-prop-2-enyloxolan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-5-oxo-2-prop-2-enyloxolan-3-yl]carbamate (CID 131034201) is tert-butyl N-[(2S,3R)-5-oxo-2-prop-2-enyloxolan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-5-oxo-2-prop-2-enyloxolan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-5-oxo-2-prop-2-enyloxolan-3-yl]carbamate is C=CC[C@@H]1OC(=O)C[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R)-5-oxo-2-prop-2-enyloxolan-3-yl]carbamate?
The InChIKey is WPAHISNNPVSOIW-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H19NO4/c1-5-6-9-8(7-10(14)16-9)13-11(15)17-12(2,3)4/h5,8-9H,1,6-7H2,2-4H3,(H,13,15)/t8-,9+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R)-5-oxo-2-prop-2-enyloxolan-3-yl]carbamate?
tert-butyl N-[(2S,3R)-5-oxo-2-prop-2-enyloxolan-3-yl]carbamate has a molecular weight of 241.29 g/mol, XLogP of 1.77, 3 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)-5-oxo-2-prop-2-enyloxolan-3-yl]carbamate is sourced from PubChem (CID 131034201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).