3-O-benzyl 1-O-tert-butyl 5-(methoxymethyl)pyrrolidine-1,3-dicarboxylate

C19H27NO5 — CID 20723877

IUPAC3-O-benzyl 1-O-tert-butyl 5-(methoxymethyl)pyrrolidine-1,3-dicarboxylate
SMILESCOCC1CC(C(=O)OCc2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO5/c1-19(2,3)25-18(22)20-11-15(10-16(20)13-23-4)17(21)24-12-14-8-6-5-7-9-14/h5-9,15-16H,10-13H2,1-4H3
InChIKeyBSMIVXUNXAXROO-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.00
Rot. Bonds5

About 3-O-benzyl 1-O-tert-butyl 5-(methoxymethyl)pyrrolidine-1,3-dicarboxylate

3-O-benzyl 1-O-tert-butyl 5-(methoxymethyl)pyrrolidine-1,3-dicarboxylate (PubChem CID 20723877) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-O-benzyl 1-O-tert-butyl 5-(methoxymethyl)pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 1-O-tert-butyl 5-(methoxymethyl)pyrrolidine-1,3-dicarboxylate
PubChem CID20723877
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name3-O-benzyl 1-O-tert-butyl 5-(methoxymethyl)pyrrolidine-1,3-dicarboxylate
SMILESCOCC1CC(C(=O)OCc2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO5/c1-19(2,3)25-18(22)20-11-15(10-16(20)13-23-4)17(21)24-12-14-8-6-5-7-9-14/h5-9,15-16H,10-13H2,1-4H3
InChIKeyBSMIVXUNXAXROO-UHFFFAOYSA-N
XLogP3.00
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-O-benzyl 1-O-tert-butyl (2S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 163224854
1-O-benzyl 2-O,4-O-ditert-butyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate
CID 172621004
tert-butyl (2S,4R)-4-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 130998757
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate;ethane
CID 90773758
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
CID 59066098
2-O-benzyl 1-O-tert-butyl 3,3-dimethoxyazetidine-1,2-dicarboxylate
CID 146598261
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-(fluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 163225322
2-O-benzyl 1-O-tert-butyl (2S)-4-hydroxy-3-oxopyrrolidine-1,2-dicarboxylate
CID 91507065
benzyl 4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 20723868

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-tert-butyl 5-(methoxymethyl)pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 3-O-benzyl 1-O-tert-butyl 5-(methoxymethyl)pyrrolidine-1,3-dicarboxylate (CID 20723877) is 3-O-benzyl 1-O-tert-butyl 5-(methoxymethyl)pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 1-O-tert-butyl 5-(methoxymethyl)pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 3-O-benzyl 1-O-tert-butyl 5-(methoxymethyl)pyrrolidine-1,3-dicarboxylate is COCC1CC(C(=O)OCc2ccccc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-benzyl 1-O-tert-butyl 5-(methoxymethyl)pyrrolidine-1,3-dicarboxylate?
The InChIKey is BSMIVXUNXAXROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5/c1-19(2,3)25-18(22)20-11-15(10-16(20)13-23-4)17(21)24-12-14-8-6-5-7-9-14/h5-9,15-16H,10-13H2,1-4H3.
What are the key properties of 3-O-benzyl 1-O-tert-butyl 5-(methoxymethyl)pyrrolidine-1,3-dicarboxylate?
3-O-benzyl 1-O-tert-butyl 5-(methoxymethyl)pyrrolidine-1,3-dicarboxylate has a molecular weight of 349.43 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-tert-butyl 5-(methoxymethyl)pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 20723877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).