1-O-tert-butyl 2-O-[2-[4-[6-chloro-4-(2-hydroxyacetyl)-2-nitro-3-phenylmethoxyphenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate

C33H33ClN2O10 — CID 163962656

IUPAC1-O-tert-butyl 2-O-[2-[4-[6-chloro-4-(2-hydroxyacetyl)-2-nitro-3-phenylmethoxyphenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc(-c2c(Cl)cc(C(=O)CO)c(OCc3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C33H33ClN2O10/c1-33(2,3)46-32(41)35-15-7-10-25(35)31(40)45-19-27(39)21-11-13-22(14-12-21)28-24(34)16-23(26(38)17-37)30(29(28)36(42)43)44-18-20-8-5-4-6-9-20/h4-6,8-9,11-14,16,25,37H,7,10,15,17-19H2,1-3H3/t25-/m0/s1
InChIKeySIWPXVLLRNBYAY-VWLOTQADSA-N
MW653.08 g/mol
LogP5.79
Rot. Bonds11

About 1-O-tert-butyl 2-O-[2-[4-[6-chloro-4-(2-hydroxyacetyl)-2-nitro-3-phenylmethoxyphenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[2-[4-[6-chloro-4-(2-hydroxyacetyl)-2-nitro-3-phenylmethoxyphenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 163962656) has the molecular formula C33H33ClN2O10 and a molecular weight of 653.08 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[2-[4-[6-chloro-4-(2-hydroxyacetyl)-2-nitro-3-phenylmethoxyphenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[2-[4-[6-chloro-4-(2-hydroxyacetyl)-2-nitro-3-phenylmethoxyphenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID163962656
Molecular FormulaC33H33ClN2O10
Molecular Weight653.08 g/mol
Exact Mass652.18
IUPAC Name1-O-tert-butyl 2-O-[2-[4-[6-chloro-4-(2-hydroxyacetyl)-2-nitro-3-phenylmethoxyphenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc(-c2c(Cl)cc(C(=O)CO)c(OCc3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C33H33ClN2O10/c1-33(2,3)46-32(41)35-15-7-10-25(35)31(40)45-19-27(39)21-11-13-22(14-12-21)28-24(34)16-23(26(38)17-37)30(29(28)36(42)43)44-18-20-8-5-4-6-9-20/h4-6,8-9,11-14,16,25,37H,7,10,15,17-19H2,1-3H3/t25-/m0/s1
InChIKeySIWPXVLLRNBYAY-VWLOTQADSA-N
XLogP5.79
TPSA162.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.08
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] pyrrolidine-1,2-dicarboxylate
CID 118530918
2-O-[2-(benzylamino)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908618
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 67890856
1-O-tert-butyl 2-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzofuran-3-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 59611081
1-O-tert-butyl 2-O-[2-(4-cyanophenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 71580310
1-O-tert-butyl 2-O-[2-[4-[4-[4-[(2S)-1-methylpyrrolidin-2-yl]-4-oxobutanoyl]phenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 58498822
1-O-tert-butyl 2-O-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzo-p-dioxin-2-yl]-2-oxoethyl] pyrrolidine-1,2-dicarboxylate
CID 77449072
2-O-[2-[7-(2-bromoacetyl)dibenzofuran-3-yl]-2-oxoethyl] 1-O-tert-butyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 91271855
2-O-[2-(4-bromo-3-methylphenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 59166386
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
tert-butyl (2S)-2-(phenylmethoxycarbamoyl)pyrrolidine-1-carboxylate
CID 23258205

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[2-[4-[6-chloro-4-(2-hydroxyacetyl)-2-nitro-3-phenylmethoxyphenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[2-[4-[6-chloro-4-(2-hydroxyacetyl)-2-nitro-3-phenylmethoxyphenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate (CID 163962656) is 1-O-tert-butyl 2-O-[2-[4-[6-chloro-4-(2-hydroxyacetyl)-2-nitro-3-phenylmethoxyphenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[2-[4-[6-chloro-4-(2-hydroxyacetyl)-2-nitro-3-phenylmethoxyphenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[2-[4-[6-chloro-4-(2-hydroxyacetyl)-2-nitro-3-phenylmethoxyphenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc(-c2c(Cl)cc(C(=O)CO)c(OCc3ccccc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 1-O-tert-butyl 2-O-[2-[4-[6-chloro-4-(2-hydroxyacetyl)-2-nitro-3-phenylmethoxyphenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is SIWPXVLLRNBYAY-VWLOTQADSA-N. The full InChI is InChI=1S/C33H33ClN2O10/c1-33(2,3)46-32(41)35-15-7-10-25(35)31(40)45-19-27(39)21-11-13-22(14-12-21)28-24(34)16-23(26(38)17-37)30(29(28)36(42)43)44-18-20-8-5-4-6-9-20/h4-6,8-9,11-14,16,25,37H,7,10,15,17-19H2,1-3H3/t25-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-[2-[4-[6-chloro-4-(2-hydroxyacetyl)-2-nitro-3-phenylmethoxyphenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[2-[4-[6-chloro-4-(2-hydroxyacetyl)-2-nitro-3-phenylmethoxyphenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 653.08 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-[2-[4-[6-chloro-4-(2-hydroxyacetyl)-2-nitro-3-phenylmethoxyphenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 163962656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).