tert-butyl (2S)-2-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-2,5-dihydropyrrole-1-carboxylate

C14H19NO4 — CID 11953312

IUPACtert-butyl (2S)-2-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-2,5-dihydropyrrole-1-carboxylate
SMILESCC1=C[C@H]([C@@H]2C=CCN2C(=O)OC(C)(C)C)OC1=O
InChIInChI=1S/C14H19NO4/c1-9-8-11(18-12(9)16)10-6-5-7-15(10)13(17)19-14(2,3)4/h5-6,8,10-11H,7H2,1-4H3/t10-,11+/m0/s1
InChIKeyQIFZJZYUIKIPFV-WDEREUQCSA-N
MW265.31 g/mol
LogP2.03
Rot. Bonds1

About tert-butyl (2S)-2-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl (2S)-2-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 11953312) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID11953312
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Nametert-butyl (2S)-2-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-2,5-dihydropyrrole-1-carboxylate
SMILESCC1=C[C@H]([C@@H]2C=CCN2C(=O)OC(C)(C)C)OC1=O
InChIInChI=1S/C14H19NO4/c1-9-8-11(18-12(9)16)10-6-5-7-15(10)13(17)19-14(2,3)4/h5-6,8,10-11H,7H2,1-4H3/t10-,11+/m0/s1
InChIKeyQIFZJZYUIKIPFV-WDEREUQCSA-N
XLogP2.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(S,E)-tert-butyl 4-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethyloxazolidine-3-carboxylate
CID 10732902
tert-butyl (4R)-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11312592
(R)-tert-Butyl 4-(3-methoxy-3-oxoprop-1-en-1-yl)-2,2-dimethyloxazolidine-3-carboxylate
CID 11822213
tert-butyl (4R,5R)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 10357383
tert-butyl (E)-3-[(4S)-2-oxo-3-prop-2-enyl-1,3-oxazolidin-4-yl]prop-2-enoate
CID 10634630
(R,Z)-Tert-butyl 4-(3-methoxy-3-oxoprop-1-EN-1-YL)-2,2-dimethyloxazolidine-3-carboxylate
CID 11022458
1-O-tert-butyl 2-O,4-O-dimethyl (2S)-2,5-dihydropyrrole-1,2,4-tricarboxylate
CID 15605811
tert-butyl (4R)-4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 102213724
methyl (Z,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxypent-2-enoate
CID 134833632
tert-Butyl (S)-4-(4-ethoxy-4-oxobut-2-en-1-yl)-2,2-dimethyloxazolidine-3-carboxylate
CID 134864365
tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10379998
3-O-ethyl 1-O-prop-2-enyl (5S)-5-methyl-2,5-dihydropyrrole-1,3-dicarboxylate
CID 11075524

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-2,5-dihydropyrrole-1-carboxylate (CID 11953312) is tert-butyl (2S)-2-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-2,5-dihydropyrrole-1-carboxylate is CC1=C[C@H]([C@@H]2C=CCN2C(=O)OC(C)(C)C)OC1=O.
What is the InChIKey of tert-butyl (2S)-2-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is QIFZJZYUIKIPFV-WDEREUQCSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9-8-11(18-12(9)16)10-6-5-7-15(10)13(17)19-14(2,3)4/h5-6,8,10-11H,7H2,1-4H3/t10-,11+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-2,5-dihydropyrrole-1-carboxylate?
tert-butyl (2S)-2-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 11953312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).