(2S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonyl-2,3,8,8a-tetrahydrooxepino[4,3-b]pyrrole-2-carboxylic acid

C23H31NO6Si — CID 71518135

IUPAC(2S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonyl-2,3,8,8a-tetrahydrooxepino[4,3-b]pyrrole-2-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=COC=C2C[C@@H](C(=O)O)N(C(=O)OCc3ccccc3)[C@@H]21
InChIInChI=1S/C23H31NO6Si/c1-23(2,3)31(4,5)30-19-11-12-28-15-17-13-18(21(25)26)24(20(17)19)22(27)29-14-16-9-7-6-8-10-16/h6-12,15,18-20H,13-14H2,1-5H3,(H,25,26)/t18-,19+,20-/m0/s1
InChIKeyHEVKFMOIAZWTOI-ZCNNSNEGSA-N
MW445.59 g/mol
LogP4.67
Rot. Bonds5

About (2S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonyl-2,3,8,8a-tetrahydrooxepino[4,3-b]pyrrole-2-carboxylic acid

(2S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonyl-2,3,8,8a-tetrahydrooxepino[4,3-b]pyrrole-2-carboxylic acid (PubChem CID 71518135) has the molecular formula C23H31NO6Si and a molecular weight of 445.59 g/mol. Its IUPAC name is (2S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonyl-2,3,8,8a-tetrahydrooxepino[4,3-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonyl-2,3,8,8a-tetrahydrooxepino[4,3-b]pyrrole-2-carboxylic acid
PubChem CID71518135
Molecular FormulaC23H31NO6Si
Molecular Weight445.59 g/mol
Exact Mass445.19
IUPAC Name(2S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonyl-2,3,8,8a-tetrahydrooxepino[4,3-b]pyrrole-2-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=COC=C2C[C@@H](C(=O)O)N(C(=O)OCc3ccccc3)[C@@H]21
InChIInChI=1S/C23H31NO6Si/c1-23(2,3)31(4,5)30-19-11-12-28-15-17-13-18(21(25)26)24(20(17)19)22(27)29-14-16-9-7-6-8-10-16/h6-12,15,18-20H,13-14H2,1-5H3,(H,25,26)/t18-,19+,20-/m0/s1
InChIKeyHEVKFMOIAZWTOI-ZCNNSNEGSA-N
XLogP4.67
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonyl-2,3,8,8a-tetrahydrooxepino[4,3-b]pyrrole-2-carboxylic acid with MolForge

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Related Compounds

1-(Phenylmethyl) (2R,4R)-4-methoxy-1,2-pyrrolidinedicarboxylate
CID 11687747
(2S,4R)-1-[(benzyloxy)carbonyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 12849521
(2S,5S)-1-Benzyloxycarbonyl-5-methyl-pyrrolidine-2-carboxylic acid
CID 69672712
(2S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid
CID 58984964
(2S,5S)-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 67058389
(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 68284253
(2S,4S)-4-fluoro-1-(1-phenylethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 69508817
(1S,2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid
CID 89487014
(2R,3S,4S)-4-fluoro-1-phenylmethoxycarbonyl-3-triethylsilyloxypyrrolidine-2-carboxylic acid
CID 142504278
(2S,4R)-1-Benzyloxycarbonyl-2-hydroxymethyl-4-t-butyldimethylsilyloxypyrrolidine
CID 15671482
4-[(4S)-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]butanoic acid
CID 59897121
1-O-benzyl 2-O-tert-butyl (2S,5R)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
CID 11100172

Frequently Asked Questions

What is the IUPAC name of (2S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonyl-2,3,8,8a-tetrahydrooxepino[4,3-b]pyrrole-2-carboxylic acid?
The IUPAC name of (2S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonyl-2,3,8,8a-tetrahydrooxepino[4,3-b]pyrrole-2-carboxylic acid (CID 71518135) is (2S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonyl-2,3,8,8a-tetrahydrooxepino[4,3-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for (2S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonyl-2,3,8,8a-tetrahydrooxepino[4,3-b]pyrrole-2-carboxylic acid?
The canonical SMILES for (2S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonyl-2,3,8,8a-tetrahydrooxepino[4,3-b]pyrrole-2-carboxylic acid is CC(C)(C)[Si](C)(C)O[C@@H]1C=COC=C2C[C@@H](C(=O)O)N(C(=O)OCc3ccccc3)[C@@H]21.
What is the InChIKey of (2S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonyl-2,3,8,8a-tetrahydrooxepino[4,3-b]pyrrole-2-carboxylic acid?
The InChIKey is HEVKFMOIAZWTOI-ZCNNSNEGSA-N. The full InChI is InChI=1S/C23H31NO6Si/c1-23(2,3)31(4,5)30-19-11-12-28-15-17-13-18(21(25)26)24(20(17)19)22(27)29-14-16-9-7-6-8-10-16/h6-12,15,18-20H,13-14H2,1-5H3,(H,25,26)/t18-,19+,20-/m0/s1.
What are the key properties of (2S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonyl-2,3,8,8a-tetrahydrooxepino[4,3-b]pyrrole-2-carboxylic acid?
(2S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonyl-2,3,8,8a-tetrahydrooxepino[4,3-b]pyrrole-2-carboxylic acid has a molecular weight of 445.59 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonyl-2,3,8,8a-tetrahydrooxepino[4,3-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 71518135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).