2-O-benzyl 1-O-tert-butyl 4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate

C23H37NO5Si — CID 22479157

IUPAC2-O-benzyl 1-O-tert-butyl 4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(O[Si](C)(C)C(C)(C)C)CC1C(=O)OCc1ccccc1
InChIInChI=1S/C23H37NO5Si/c1-22(2,3)28-21(26)24-15-18(29-30(7,8)23(4,5)6)14-19(24)20(25)27-16-17-12-10-9-11-13-17/h9-13,18-19H,14-16H2,1-8H3
InChIKeyBFXFQVBYYQVALC-UHFFFAOYSA-N
MW435.64 g/mol
LogP5.13
Rot. Bonds5

About 2-O-benzyl 1-O-tert-butyl 4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl 4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate (PubChem CID 22479157) has the molecular formula C23H37NO5Si and a molecular weight of 435.64 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl 4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl 4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate
PubChem CID22479157
Molecular FormulaC23H37NO5Si
Molecular Weight435.64 g/mol
Exact Mass435.24
IUPAC Name2-O-benzyl 1-O-tert-butyl 4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(O[Si](C)(C)C(C)(C)C)CC1C(=O)OCc1ccccc1
InChIInChI=1S/C23H37NO5Si/c1-22(2,3)28-21(26)24-15-18(29-30(7,8)23(4,5)6)14-19(24)20(25)27-16-17-12-10-9-11-13-17/h9-13,18-19H,14-16H2,1-8H3
InChIKeyBFXFQVBYYQVALC-UHFFFAOYSA-N
XLogP5.13
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.64
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 9824296
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
Z-O-tert-butyl-L-trans-4-hydroxyproline
CID 2802356
Boc-Hyp(Bzl)-OH
CID 11860409
(2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 14036321
(2S,4S)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 14036322
1-O-benzyl 2-O-ethenyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 21152457
1-[(Benzyloxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114537
N-Cbz-cis-4-Hydroxy-L-proline methyl ester
CID 688413
(R)-2-benzyl 1-tert-butyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 820870

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl 4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl 4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate (CID 22479157) is 2-O-benzyl 1-O-tert-butyl 4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl 4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl 4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CC(O[Si](C)(C)C(C)(C)C)CC1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl 4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate?
The InChIKey is BFXFQVBYYQVALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO5Si/c1-22(2,3)28-21(26)24-15-18(29-30(7,8)23(4,5)6)14-19(24)20(25)27-16-17-12-10-9-11-13-17/h9-13,18-19H,14-16H2,1-8H3.
What are the key properties of 2-O-benzyl 1-O-tert-butyl 4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl 4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate has a molecular weight of 435.64 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl 4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 22479157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).