benzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-methylpyrrolidine-1-carboxylate

C20H31NO4Si — CID 135013941

IUPACbenzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C(C=O)N(C(=O)OCc2ccccc2)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H31NO4Si/c1-15-17(13-22)21(12-18(15)25-26(5,6)20(2,3)4)19(23)24-14-16-10-8-7-9-11-16/h7-11,13,15,17-18H,12,14H2,1-6H3/t15-,17?,18+/m1/s1
InChIKeyIFFLHVYYEKQRKL-IKJNGHJTSA-N
MW377.56 g/mol
LogP4.23
Rot. Bonds5

About benzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-methylpyrrolidine-1-carboxylate

benzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-methylpyrrolidine-1-carboxylate (PubChem CID 135013941) has the molecular formula C20H31NO4Si and a molecular weight of 377.56 g/mol. Its IUPAC name is benzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-methylpyrrolidine-1-carboxylate
PubChem CID135013941
Molecular FormulaC20H31NO4Si
Molecular Weight377.56 g/mol
Exact Mass377.20
IUPAC Namebenzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C(C=O)N(C(=O)OCc2ccccc2)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H31NO4Si/c1-15-17(13-22)21(12-18(15)25-26(5,6)20(2,3)4)19(23)24-14-16-10-8-7-9-11-16/h7-11,13,15,17-18H,12,14H2,1-6H3/t15-,17?,18+/m1/s1
InChIKeyIFFLHVYYEKQRKL-IKJNGHJTSA-N
XLogP4.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.56
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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,4S)-1-Benzyl 2-methyl 4-hydroxypyrrolidine-1,2-dicarboxylate
CID 688413
1-(Phenylmethyl) (2R,4R)-4-methoxy-1,2-pyrrolidinedicarboxylate
CID 11687747
(2S,4R)-1-[(benzyloxy)carbonyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 12849521
2-(1,1-Dimethylethyl) 1-(phenylmethyl) (2S)-1,2-pyrrolidinedicarboxylate
CID 7019799
2-Methyl 1-(phenylmethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate
CID 688411
1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 3387867
(2r)-1-Cbz-2-formyl-pyrrolidine
CID 11009858
(S)-2-Formyl-pyrrolidine-1-carboxylic acid benzyl ester
CID 11746545
1-Benzyl 2-methyl 4-hydroxypyrrolidine-1,2-dicarboxylate
CID 325313

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-methylpyrrolidine-1-carboxylate (CID 135013941) is benzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-methylpyrrolidine-1-carboxylate is C[C@@H]1C(C=O)N(C(=O)OCc2ccccc2)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of benzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-methylpyrrolidine-1-carboxylate?
The InChIKey is IFFLHVYYEKQRKL-IKJNGHJTSA-N. The full InChI is InChI=1S/C20H31NO4Si/c1-15-17(13-22)21(12-18(15)25-26(5,6)20(2,3)4)19(23)24-14-16-10-8-7-9-11-16/h7-11,13,15,17-18H,12,14H2,1-6H3/t15-,17?,18+/m1/s1.
What are the key properties of benzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-methylpyrrolidine-1-carboxylate?
benzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-methylpyrrolidine-1-carboxylate has a molecular weight of 377.56 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 135013941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).