(2S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-trimethylsilyloxypyrrolidine-2-carboxylic acid

C16H22N2O7Si — CID 57244001

IUPAC(2S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-trimethylsilyloxypyrrolidine-2-carboxylic acid
SMILESC[Si](C)(C)OC1C[C@@H](C(=O)O)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C16H22N2O7Si/c1-26(2,3)25-13-8-14(15(19)20)17(9-13)16(21)24-10-11-4-6-12(7-5-11)18(22)23/h4-7,13-14H,8-10H2,1-3H3,(H,19,20)/t13?,14-/m0/s1
InChIKeyIQJFDKLDPOZOQJ-KZUDCZAMSA-N
MW382.45 g/mol
LogP2.61
Rot. Bonds6

About (2S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-trimethylsilyloxypyrrolidine-2-carboxylic acid

(2S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-trimethylsilyloxypyrrolidine-2-carboxylic acid (PubChem CID 57244001) has the molecular formula C16H22N2O7Si and a molecular weight of 382.45 g/mol. Its IUPAC name is (2S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-trimethylsilyloxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-trimethylsilyloxypyrrolidine-2-carboxylic acid
PubChem CID57244001
Molecular FormulaC16H22N2O7Si
Molecular Weight382.45 g/mol
Exact Mass382.12
IUPAC Name(2S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-trimethylsilyloxypyrrolidine-2-carboxylic acid
SMILESC[Si](C)(C)OC1C[C@@H](C(=O)O)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C16H22N2O7Si/c1-26(2,3)25-13-8-14(15(19)20)17(9-13)16(21)24-10-11-4-6-12(7-5-11)18(22)23/h4-7,13-14H,8-10H2,1-3H3,(H,19,20)/t13?,14-/m0/s1
InChIKeyIQJFDKLDPOZOQJ-KZUDCZAMSA-N
XLogP2.61
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 87883694
(4-nitrophenyl)methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
CID 88524516
(4-nitrophenyl)methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-nitrosopyrrolidine-1-carboxylate
CID 57102713
(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-sulfanylpyrrolidine-1-carboxylate
CID 13324681
2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57024778
(4-nitrophenyl)methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2,2-dimethylhydrazinyl)ethyl]pyrrolidine-1-carboxylate
CID 18641471
(4-nitrophenyl)methyl (4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 24744264
(4-nitrophenyl)methyl (2R,4S)-4-bromo-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
CID 163211698
(2S,4S)-4-[(2-methoxyphenyl)methylsulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carboxylic acid
CID 70275960
(4-nitrophenyl)methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 22874036
2-O-ethoxycarbonyl 1-O-[(4-nitrophenyl)methyl] (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 25054909
(4-nitrophenyl)methyl (2R,5S)-2,5-dimethyl-4-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 86751994

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-trimethylsilyloxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-trimethylsilyloxypyrrolidine-2-carboxylic acid (CID 57244001) is (2S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-trimethylsilyloxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-trimethylsilyloxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-trimethylsilyloxypyrrolidine-2-carboxylic acid is C[Si](C)(C)OC1C[C@@H](C(=O)O)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (2S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-trimethylsilyloxypyrrolidine-2-carboxylic acid?
The InChIKey is IQJFDKLDPOZOQJ-KZUDCZAMSA-N. The full InChI is InChI=1S/C16H22N2O7Si/c1-26(2,3)25-13-8-14(15(19)20)17(9-13)16(21)24-10-11-4-6-12(7-5-11)18(22)23/h4-7,13-14H,8-10H2,1-3H3,(H,19,20)/t13?,14-/m0/s1.
What are the key properties of (2S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-trimethylsilyloxypyrrolidine-2-carboxylic acid?
(2S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-trimethylsilyloxypyrrolidine-2-carboxylic acid has a molecular weight of 382.45 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-trimethylsilyloxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 57244001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).