4-O-tert-butyl 2-O-ethyl (2R,4R,5S)-5-(furan-2-yl)pyrrolidine-2,4-dicarboxylate

C16H23NO5 — CID 30772136

IUPAC4-O-tert-butyl 2-O-ethyl (2R,4R,5S)-5-(furan-2-yl)pyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](C(=O)OC(C)(C)C)[C@@H](c2ccco2)N1
InChIInChI=1S/C16H23NO5/c1-5-20-15(19)11-9-10(14(18)22-16(2,3)4)13(17-11)12-7-6-8-21-12/h6-8,10-11,13,17H,5,9H2,1-4H3/t10-,11-,13+/m1/s1
InChIKeyMQXVIECQDKYSBE-WZRBSPASSA-N
MW309.36 g/mol
LogP2.20
Rot. Bonds4

About 4-O-tert-butyl 2-O-ethyl (2R,4R,5S)-5-(furan-2-yl)pyrrolidine-2,4-dicarboxylate

4-O-tert-butyl 2-O-ethyl (2R,4R,5S)-5-(furan-2-yl)pyrrolidine-2,4-dicarboxylate (PubChem CID 30772136) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 4-O-tert-butyl 2-O-ethyl (2R,4R,5S)-5-(furan-2-yl)pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 2-O-ethyl (2R,4R,5S)-5-(furan-2-yl)pyrrolidine-2,4-dicarboxylate
PubChem CID30772136
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name4-O-tert-butyl 2-O-ethyl (2R,4R,5S)-5-(furan-2-yl)pyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](C(=O)OC(C)(C)C)[C@@H](c2ccco2)N1
InChIInChI=1S/C16H23NO5/c1-5-20-15(19)11-9-10(14(18)22-16(2,3)4)13(17-11)12-7-6-8-21-12/h6-8,10-11,13,17H,5,9H2,1-4H3/t10-,11-,13+/m1/s1
InChIKeyMQXVIECQDKYSBE-WZRBSPASSA-N
XLogP2.20
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-O-tert-butyl 2-O-ethyl (2R,4R,5S)-5-(furan-2-yl)pyrrolidine-2,4-dicarboxylate with MolForge

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Related Compounds

ethyl (2S,4S,5R)-4-acetyl-5-phenylpyrrolidine-2-carboxylate
CID 102082926
2-O-ethyl 4-O-methyl (2S,4S,5R)-5-(4-methylphenyl)pyrrolidine-2,4-dicarboxylate
CID 102082922
ethyl 6-(furan-2-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 90759980
ethyl 6-(furan-2-yl)-3-methyl-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate
CID 170905934
ethyl (4S,5R,6S)-6-(furan-2-yl)-4-hydroxy-2-oxo-4-(trichloromethyl)-1,3-diazinane-5-carboxylate
CID 101357408
4-O-tert-butyl 2-O-methyl (2R,4S,5S)-5-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate
CID 102228025
ditert-butyl (2S)-5-(furan-2-yl)pyrrolidine-1,2-dicarboxylate
CID 57189785
trans-ethyl (2R,4R)-3-(1-ethoxyethenyl)-2,4-bis(furan-2-yl)cyclobutane-1-carboxylate
CID 137384255
ethyl 2-[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]furan-2-yl]-1,3-thiazolidine-4-carboxylate
CID 139413519
ethyl 5-[(3S)-3-(furan-2-yl)pyrrolidin-1-yl]pentanoate
CID 97215479
methyl 4-(furan-2-yl)piperidine-2-carboxylate
CID 117258292
ethyl N-[4-[[2-(furan-2-yl)cyclopropanecarbonyl]amino]phenyl]carbamate
CID 86851812

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 2-O-ethyl (2R,4R,5S)-5-(furan-2-yl)pyrrolidine-2,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 2-O-ethyl (2R,4R,5S)-5-(furan-2-yl)pyrrolidine-2,4-dicarboxylate (CID 30772136) is 4-O-tert-butyl 2-O-ethyl (2R,4R,5S)-5-(furan-2-yl)pyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 2-O-ethyl (2R,4R,5S)-5-(furan-2-yl)pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 2-O-ethyl (2R,4R,5S)-5-(furan-2-yl)pyrrolidine-2,4-dicarboxylate is CCOC(=O)[C@H]1C[C@@H](C(=O)OC(C)(C)C)[C@@H](c2ccco2)N1.
What is the InChIKey of 4-O-tert-butyl 2-O-ethyl (2R,4R,5S)-5-(furan-2-yl)pyrrolidine-2,4-dicarboxylate?
The InChIKey is MQXVIECQDKYSBE-WZRBSPASSA-N. The full InChI is InChI=1S/C16H23NO5/c1-5-20-15(19)11-9-10(14(18)22-16(2,3)4)13(17-11)12-7-6-8-21-12/h6-8,10-11,13,17H,5,9H2,1-4H3/t10-,11-,13+/m1/s1.
What are the key properties of 4-O-tert-butyl 2-O-ethyl (2R,4R,5S)-5-(furan-2-yl)pyrrolidine-2,4-dicarboxylate?
4-O-tert-butyl 2-O-ethyl (2R,4R,5S)-5-(furan-2-yl)pyrrolidine-2,4-dicarboxylate has a molecular weight of 309.36 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 2-O-ethyl (2R,4R,5S)-5-(furan-2-yl)pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 30772136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).