tert-butyl N-[(1E,2S)-1-(2-oxooxolan-3-ylidene)propan-2-yl]carbamate

C12H19NO4 — CID 139248198

IUPACtert-butyl N-[(1E,2S)-1-(2-oxooxolan-3-ylidene)propan-2-yl]carbamate
SMILESC[C@@H](/C=C1\CCOC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO4/c1-8(7-9-5-6-16-10(9)14)13-11(15)17-12(2,3)4/h7-8H,5-6H2,1-4H3,(H,13,15)/b9-7+/t8-/m0/s1
InChIKeyQIQAJKYALIQHIC-INTFFVIUSA-N
MW241.29 g/mol
LogP1.77
Rot. Bonds2

About tert-butyl N-[(1E,2S)-1-(2-oxooxolan-3-ylidene)propan-2-yl]carbamate

tert-butyl N-[(1E,2S)-1-(2-oxooxolan-3-ylidene)propan-2-yl]carbamate (PubChem CID 139248198) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is tert-butyl N-[(1E,2S)-1-(2-oxooxolan-3-ylidene)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1E,2S)-1-(2-oxooxolan-3-ylidene)propan-2-yl]carbamate
PubChem CID139248198
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nametert-butyl N-[(1E,2S)-1-(2-oxooxolan-3-ylidene)propan-2-yl]carbamate
SMILESC[C@@H](/C=C1\CCOC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO4/c1-8(7-9-5-6-16-10(9)14)13-11(15)17-12(2,3)4/h7-8H,5-6H2,1-4H3,(H,13,15)/b9-7+/t8-/m0/s1
InChIKeyQIQAJKYALIQHIC-INTFFVIUSA-N
XLogP1.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl (2E,4S)-4-[[(1,1-dimethylethoxy)carbonyl]amino]-2-pentenoate
CID 10243501
ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 177852664
ethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 169597408
ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 5365175
Methyl (S,E)-4-(Boc-amino)pent-2-enoate
CID 10857231
tert-butyl N-[(1E)-1-(2-oxooxolan-3-ylidene)propan-2-yl]carbamate
CID 122232229
ethyl (E,4S)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 101717891
ethyl (Z)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 11817734
Ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 546620
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 10061023
methyl (Z,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 11368186
tert-butyl N-[(2R,3R)-2,5-dimethyl-6-oxo-2,3-dihydropyran-3-yl]carbamate
CID 59552168

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1E,2S)-1-(2-oxooxolan-3-ylidene)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1E,2S)-1-(2-oxooxolan-3-ylidene)propan-2-yl]carbamate (CID 139248198) is tert-butyl N-[(1E,2S)-1-(2-oxooxolan-3-ylidene)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1E,2S)-1-(2-oxooxolan-3-ylidene)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1E,2S)-1-(2-oxooxolan-3-ylidene)propan-2-yl]carbamate is C[C@@H](/C=C1\CCOC1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1E,2S)-1-(2-oxooxolan-3-ylidene)propan-2-yl]carbamate?
The InChIKey is QIQAJKYALIQHIC-INTFFVIUSA-N. The full InChI is InChI=1S/C12H19NO4/c1-8(7-9-5-6-16-10(9)14)13-11(15)17-12(2,3)4/h7-8H,5-6H2,1-4H3,(H,13,15)/b9-7+/t8-/m0/s1.
What are the key properties of tert-butyl N-[(1E,2S)-1-(2-oxooxolan-3-ylidene)propan-2-yl]carbamate?
tert-butyl N-[(1E,2S)-1-(2-oxooxolan-3-ylidene)propan-2-yl]carbamate has a molecular weight of 241.29 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1E,2S)-1-(2-oxooxolan-3-ylidene)propan-2-yl]carbamate is sourced from PubChem (CID 139248198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).