1-O-benzyl 2-O-tert-butyl (2S,5R)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate

C19H27NO5 — CID 11100172

IUPAC1-O-benzyl 2-O-tert-butyl (2S,5R)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@H](CCO)N1C(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO5/c1-19(2,3)25-17(22)16-10-9-15(11-12-21)20(16)18(23)24-13-14-7-5-4-6-8-14/h4-8,15-16,21H,9-13H2,1-3H3/t15-,16+/m1/s1
InChIKeySQDJUJFDALFECS-CVEARBPZSA-N
MW349.43 g/mol
LogP2.88
Rot. Bonds5

About 1-O-benzyl 2-O-tert-butyl (2S,5R)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-tert-butyl (2S,5R)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 11100172) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-O-benzyl 2-O-tert-butyl (2S,5R)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-tert-butyl (2S,5R)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID11100172
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name1-O-benzyl 2-O-tert-butyl (2S,5R)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@H](CCO)N1C(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO5/c1-19(2,3)25-17(22)16-10-9-15(11-12-21)20(16)18(23)24-13-14-7-5-4-6-8-14/h4-8,15-16,21H,9-13H2,1-3H3/t15-,16+/m1/s1
InChIKeySQDJUJFDALFECS-CVEARBPZSA-N
XLogP2.88
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Benzyloxycarbonyl-L-proline
CID 101987
1-Benzyl hydrogen 5-oxopyrrolidine-1,2-dicarboxylate
CID 98960
(S)-benzyl 2-((S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 14046926
1-benzyl hydrogen (R)-pyrrolidine-1,2-dicarboxylate
CID 111208
N-(Carbobenzyloxy)-DL-proline
CID 232388
N-Carbobenzoxy-L-proline-1,2-dibromoethyl ester
CID 21125184
1-(Phenylmethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate
CID 391517
2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
N-Carbobenzyloxy-4-keto-L-proline
CID 11076282
Z-Ala Prolinal
CID 5388928
1-(2-{[(Benzyloxy)carbonyl]amino}propanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 3236545

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-tert-butyl (2S,5R)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-tert-butyl (2S,5R)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate (CID 11100172) is 1-O-benzyl 2-O-tert-butyl (2S,5R)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-tert-butyl (2S,5R)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-tert-butyl (2S,5R)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1CC[C@H](CCO)N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-tert-butyl (2S,5R)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is SQDJUJFDALFECS-CVEARBPZSA-N. The full InChI is InChI=1S/C19H27NO5/c1-19(2,3)25-17(22)16-10-9-15(11-12-21)20(16)18(23)24-13-14-7-5-4-6-8-14/h4-8,15-16,21H,9-13H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of 1-O-benzyl 2-O-tert-butyl (2S,5R)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-tert-butyl (2S,5R)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 349.43 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-tert-butyl (2S,5R)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11100172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).