[1-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-yl]methyl-methylcarbamic acid

C31H40N2O3Si — CID 174147104

IUPAC[1-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-yl]methyl-methylcarbamic acid
SMILESCN(CC1CCC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1Cc1ccccc1)C(=O)O
InChIInChI=1S/C31H40N2O3Si/c1-31(2,3)37(28-16-10-6-11-17-28,29-18-12-7-13-19-29)36-24-27-21-20-26(23-32(4)30(34)35)33(27)22-25-14-8-5-9-15-25/h5-19,26-27H,20-24H2,1-4H3,(H,34,35)
InChIKeyFWPQQVBUXBEHIG-UHFFFAOYSA-N
MW516.76 g/mol
LogP5.21
Rot. Bonds9

About [1-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-yl]methyl-methylcarbamic acid

[1-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-yl]methyl-methylcarbamic acid (PubChem CID 174147104) has the molecular formula C31H40N2O3Si and a molecular weight of 516.76 g/mol. Its IUPAC name is [1-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[1-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-yl]methyl-methylcarbamic acid
PubChem CID174147104
Molecular FormulaC31H40N2O3Si
Molecular Weight516.76 g/mol
Exact Mass516.28
IUPAC Name[1-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-yl]methyl-methylcarbamic acid
SMILESCN(CC1CCC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1Cc1ccccc1)C(=O)O
InChIInChI=1S/C31H40N2O3Si/c1-31(2,3)37(28-16-10-6-11-17-28,29-18-12-7-13-19-29)36-24-27-21-20-26(23-32(4)30(34)35)33(27)22-25-14-8-5-9-15-25/h5-19,26-27H,20-24H2,1-4H3,(H,34,35)
InChIKeyFWPQQVBUXBEHIG-UHFFFAOYSA-N
XLogP5.21
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.76
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[1-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate
CID 170594522
(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxypyrrolidine-1-carboxylic acid
CID 175419157
2-[(5S)-1-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-yl]propan-2-amine
CID 142426134
tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxypyrrolidine-1-carboxylate
CID 10719141
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxopyrrolidine-1-carboxylic acid
CID 22169739
(2S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 141362787
[(4aS,7R,7aS)-1-benzyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-7-yl]methoxy-tert-butyl-diphenylsilane
CID 72722960
N-[(1-benzylpyrrolidin-2-yl)methyl]-N-methylcarbamoyl chloride
CID 82379734
(1-benzyl-4,4-dimethylpyrrolidin-3-yl)methoxy-tert-butyl-diphenylsilane
CID 68912098
1-O-benzyl 6-O-methyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyridine-1,6-dicarboxylate
CID 11519560
1-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxythiolan-1-ium-1-yl]ethanone
CID 172826315
(2R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-2-carboxylic acid
CID 66663469

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-yl]methyl-methylcarbamic acid?
The IUPAC name of [1-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-yl]methyl-methylcarbamic acid (CID 174147104) is [1-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [1-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-yl]methyl-methylcarbamic acid?
The canonical SMILES for [1-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-yl]methyl-methylcarbamic acid is CN(CC1CCC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1Cc1ccccc1)C(=O)O.
What is the InChIKey of [1-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-yl]methyl-methylcarbamic acid?
The InChIKey is FWPQQVBUXBEHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O3Si/c1-31(2,3)37(28-16-10-6-11-17-28,29-18-12-7-13-19-29)36-24-27-21-20-26(23-32(4)30(34)35)33(27)22-25-14-8-5-9-15-25/h5-19,26-27H,20-24H2,1-4H3,(H,34,35).
What are the key properties of [1-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-yl]methyl-methylcarbamic acid?
[1-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-yl]methyl-methylcarbamic acid has a molecular weight of 516.76 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 174147104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).