1-O-tert-butyl 2-O-methyl 2-(furan-2-ylmethyl)pyrrolidine-1,2-dicarboxylate

C16H23NO5 — CID 103886306

IUPAC1-O-tert-butyl 2-O-methyl 2-(furan-2-ylmethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1(Cc2ccco2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO5/c1-15(2,3)22-14(19)17-9-6-8-16(17,13(18)20-4)11-12-7-5-10-21-12/h5,7,10H,6,8-9,11H2,1-4H3
InChIKeyPUHADSAZNPWANQ-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.76
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl 2-(furan-2-ylmethyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 2-(furan-2-ylmethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 103886306) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 2-(furan-2-ylmethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 2-(furan-2-ylmethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID103886306
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name1-O-tert-butyl 2-O-methyl 2-(furan-2-ylmethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1(Cc2ccco2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO5/c1-15(2,3)22-14(19)17-9-6-8-16(17,13(18)20-4)11-12-7-5-10-21-12/h5,7,10H,6,8-9,11H2,1-4H3
InChIKeyPUHADSAZNPWANQ-UHFFFAOYSA-N
XLogP2.76
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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1-O-tert-butyl 2-O-methyl 2-(2-methylpropyl)pyrrolidine-1,2-dicarboxylate
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1-O-tert-butyl 2-O-methyl (2S)-2-(3-bromopropyl)pyrrolidine-1,2-dicarboxylate
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1-O-tert-butyl 2-O-methyl 2-(2-hydroxyethyl)piperidine-1,2-dicarboxylate
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1-O-tert-butyl 2-O-methyl 2-[(Z)-4-bromobut-2-enyl]pyrrolidine-1,2-dicarboxylate
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1-O-tert-butyl 2-O-methyl 2-acetylpyrrolidine-1,2-dicarboxylate
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2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 152697309
2-[(2-methylphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 53398120
1-O-tert-butyl 2-O-methyl 2-(2-butoxyethyl)pyrrolidine-1,2-dicarboxylate
CID 103886310

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 2-(furan-2-ylmethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 2-(furan-2-ylmethyl)pyrrolidine-1,2-dicarboxylate (CID 103886306) is 1-O-tert-butyl 2-O-methyl 2-(furan-2-ylmethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 2-(furan-2-ylmethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 2-(furan-2-ylmethyl)pyrrolidine-1,2-dicarboxylate is COC(=O)C1(Cc2ccco2)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 2-(furan-2-ylmethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is PUHADSAZNPWANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-15(2,3)22-14(19)17-9-6-8-16(17,13(18)20-4)11-12-7-5-10-21-12/h5,7,10H,6,8-9,11H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 2-(furan-2-ylmethyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 2-(furan-2-ylmethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 309.36 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 2-(furan-2-ylmethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 103886306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).