tert-butyl N-[(1E,2S)-4-methyl-1-(2-oxooxolan-3-ylidene)pentan-2-yl]carbamate

C15H25NO4 — CID 71812869

IUPACtert-butyl N-[(1E,2S)-4-methyl-1-(2-oxooxolan-3-ylidene)pentan-2-yl]carbamate
SMILESCC(C)C[C@@H](/C=C1\CCOC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO4/c1-10(2)8-12(9-11-6-7-19-13(11)17)16-14(18)20-15(3,4)5/h9-10,12H,6-8H2,1-5H3,(H,16,18)/b11-9+/t12-/m0/s1
InChIKeyYTSYTKIJPOEYTQ-ZKQHCESOSA-N
MW283.37 g/mol
LogP2.80
Rot. Bonds4

About tert-butyl N-[(1E,2S)-4-methyl-1-(2-oxooxolan-3-ylidene)pentan-2-yl]carbamate

tert-butyl N-[(1E,2S)-4-methyl-1-(2-oxooxolan-3-ylidene)pentan-2-yl]carbamate (PubChem CID 71812869) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is tert-butyl N-[(1E,2S)-4-methyl-1-(2-oxooxolan-3-ylidene)pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1E,2S)-4-methyl-1-(2-oxooxolan-3-ylidene)pentan-2-yl]carbamate
PubChem CID71812869
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Nametert-butyl N-[(1E,2S)-4-methyl-1-(2-oxooxolan-3-ylidene)pentan-2-yl]carbamate
SMILESCC(C)C[C@@H](/C=C1\CCOC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO4/c1-10(2)8-12(9-11-6-7-19-13(11)17)16-14(18)20-15(3,4)5/h9-10,12H,6-8H2,1-5H3,(H,16,18)/b11-9+/t12-/m0/s1
InChIKeyYTSYTKIJPOEYTQ-ZKQHCESOSA-N
XLogP2.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.80
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

tert-butyl N-[(1Z)-1-(2-oxooxolan-3-ylidene)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]carbamate
CID 23559959
tert-butyl N-[(3R)-5-methylhex-1-en-3-yl]carbamate
CID 51357111
7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid
CID 73453573
(E,2R,5S)-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid
CID 15928568
tert-butyl N-[(2S,3E)-1-hydroxy-3-(2-oxopyrrolidin-3-ylidene)propan-2-yl]carbamate
CID 10945048
tert-butyl N-[(2S)-1-hydroxy-3-(2-oxopyrrolidin-3-ylidene)propan-2-yl]carbamate
CID 91300404
methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 546290
tert-butyl N-[(E,4S)-8-amino-2,7,7-trimethyl-8-oxooct-5-en-4-yl]carbamate
CID 164848968
tert-butyl N-[(1S,2S)-1-hydroxy-4-methyl-1-[(3R)-2-oxooxolan-3-yl]pentan-2-yl]carbamate
CID 11162414
ethyl (Z)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 23239879
(2R)-4-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentanoic acid
CID 129251365
(2,5-dioxopyrrolidin-1-yl) (2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 95858514

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1E,2S)-4-methyl-1-(2-oxooxolan-3-ylidene)pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1E,2S)-4-methyl-1-(2-oxooxolan-3-ylidene)pentan-2-yl]carbamate (CID 71812869) is tert-butyl N-[(1E,2S)-4-methyl-1-(2-oxooxolan-3-ylidene)pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1E,2S)-4-methyl-1-(2-oxooxolan-3-ylidene)pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1E,2S)-4-methyl-1-(2-oxooxolan-3-ylidene)pentan-2-yl]carbamate is CC(C)C[C@@H](/C=C1\CCOC1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1E,2S)-4-methyl-1-(2-oxooxolan-3-ylidene)pentan-2-yl]carbamate?
The InChIKey is YTSYTKIJPOEYTQ-ZKQHCESOSA-N. The full InChI is InChI=1S/C15H25NO4/c1-10(2)8-12(9-11-6-7-19-13(11)17)16-14(18)20-15(3,4)5/h9-10,12H,6-8H2,1-5H3,(H,16,18)/b11-9+/t12-/m0/s1.
What are the key properties of tert-butyl N-[(1E,2S)-4-methyl-1-(2-oxooxolan-3-ylidene)pentan-2-yl]carbamate?
tert-butyl N-[(1E,2S)-4-methyl-1-(2-oxooxolan-3-ylidene)pentan-2-yl]carbamate has a molecular weight of 283.37 g/mol, XLogP of 2.80, 4 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)-4-methyl-1-(2-oxooxolan-3-ylidene)pentan-2-yl]carbamate is sourced from PubChem (CID 71812869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).