ditert-butyl (2S)-5-(furan-2-yl)pyrrolidine-1,2-dicarboxylate

C18H27NO5 — CID 57189785

IUPACditert-butyl (2S)-5-(furan-2-yl)pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCC(c2ccco2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO5/c1-17(2,3)23-15(20)13-10-9-12(14-8-7-11-22-14)19(13)16(21)24-18(4,5)6/h7-8,11-13H,9-10H2,1-6H3/t12?,13-/m0/s1
InChIKeyNMAMBMIVLMVVGE-ABLWVSNPSA-N
MW337.42 g/mol
LogP4.06
Rot. Bonds2

About ditert-butyl (2S)-5-(furan-2-yl)pyrrolidine-1,2-dicarboxylate

ditert-butyl (2S)-5-(furan-2-yl)pyrrolidine-1,2-dicarboxylate (PubChem CID 57189785) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is ditert-butyl (2S)-5-(furan-2-yl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S)-5-(furan-2-yl)pyrrolidine-1,2-dicarboxylate
PubChem CID57189785
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Nameditert-butyl (2S)-5-(furan-2-yl)pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCC(c2ccco2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO5/c1-17(2,3)23-15(20)13-10-9-12(14-8-7-11-22-14)19(13)16(21)24-18(4,5)6/h7-8,11-13H,9-10H2,1-6H3/t12?,13-/m0/s1
InChIKeyNMAMBMIVLMVVGE-ABLWVSNPSA-N
XLogP4.06
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-(furan-2-yl)piperidine-1-carboxylate
CID 124500862
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate
CID 98010212
tert-butyl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate
CID 90632266
tert-butyl (2R)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 81002523
tert-butyl 2-[methoxy(methyl)carbamoyl]-5-phenylpyrrolidine-1-carboxylate
CID 87452303
1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxylate
CID 170902801
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
(2S,5R)-5-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 150519023
1-O-tert-butyl 2-O-methyl (2R)-5-(1,3-benzothiazol-2-yl)pyrrolidine-1,2-dicarboxylate
CID 162397423
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3,4-difluorophenyl)pyrrolidine-1,2-dicarboxylate
CID 67372399
tert-butyl (2R)-1-[3-(furan-2-yl)propanoyl]pyrrolidine-2-carboxylate
CID 80998556

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-5-(furan-2-yl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S)-5-(furan-2-yl)pyrrolidine-1,2-dicarboxylate (CID 57189785) is ditert-butyl (2S)-5-(furan-2-yl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S)-5-(furan-2-yl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S)-5-(furan-2-yl)pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1CCC(c2ccco2)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-5-(furan-2-yl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is NMAMBMIVLMVVGE-ABLWVSNPSA-N. The full InChI is InChI=1S/C18H27NO5/c1-17(2,3)23-15(20)13-10-9-12(14-8-7-11-22-14)19(13)16(21)24-18(4,5)6/h7-8,11-13H,9-10H2,1-6H3/t12?,13-/m0/s1.
What are the key properties of ditert-butyl (2S)-5-(furan-2-yl)pyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S)-5-(furan-2-yl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 337.42 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-5-(furan-2-yl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 57189785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).