1-O-tert-butyl 2-O-methyl (2R,4S)-2-[2-(chloromethyl)prop-2-enyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1,2-dicarboxylate

C22H27ClN2O8 — CID 171535903

IUPAC1-O-tert-butyl 2-O-methyl (2R,4S)-2-[2-(chloromethyl)prop-2-enyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1,2-dicarboxylate
SMILESC=C(CCl)C[C@]1(C(=O)OC)C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H27ClN2O8/c1-14(12-23)10-22(19(27)31-5)11-17(13-24(22)20(28)33-21(2,3)4)32-18(26)15-6-8-16(9-7-15)25(29)30/h6-9,17H,1,10-13H2,2-5H3/t17-,22+/m0/s1
InChIKeyQGZIWYPAAVYRPT-HTAPYJJXSA-N
MW482.92 g/mol
LogP3.86
Rot. Bonds7

About 1-O-tert-butyl 2-O-methyl (2R,4S)-2-[2-(chloromethyl)prop-2-enyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,4S)-2-[2-(chloromethyl)prop-2-enyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1,2-dicarboxylate (PubChem CID 171535903) has the molecular formula C22H27ClN2O8 and a molecular weight of 482.92 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,4S)-2-[2-(chloromethyl)prop-2-enyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,4S)-2-[2-(chloromethyl)prop-2-enyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1,2-dicarboxylate
PubChem CID171535903
Molecular FormulaC22H27ClN2O8
Molecular Weight482.92 g/mol
Exact Mass482.15
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,4S)-2-[2-(chloromethyl)prop-2-enyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1,2-dicarboxylate
SMILESC=C(CCl)C[C@]1(C(=O)OC)C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H27ClN2O8/c1-14(12-23)10-22(19(27)31-5)11-17(13-24(22)20(28)33-21(2,3)4)32-18(26)15-6-8-16(9-7-15)25(29)30/h6-9,17H,1,10-13H2,2-5H3/t17-,22+/m0/s1
InChIKeyQGZIWYPAAVYRPT-HTAPYJJXSA-N
XLogP3.86
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.92
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4S)-2-[2-(chloromethyl)prop-2-enyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4S)-2-[2-(chloromethyl)prop-2-enyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1,2-dicarboxylate (CID 171535903) is 1-O-tert-butyl 2-O-methyl (2R,4S)-2-[2-(chloromethyl)prop-2-enyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,4S)-2-[2-(chloromethyl)prop-2-enyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,4S)-2-[2-(chloromethyl)prop-2-enyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1,2-dicarboxylate is C=C(CCl)C[C@]1(C(=O)OC)C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,4S)-2-[2-(chloromethyl)prop-2-enyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1,2-dicarboxylate?
The InChIKey is QGZIWYPAAVYRPT-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H27ClN2O8/c1-14(12-23)10-22(19(27)31-5)11-17(13-24(22)20(28)33-21(2,3)4)32-18(26)15-6-8-16(9-7-15)25(29)30/h6-9,17H,1,10-13H2,2-5H3/t17-,22+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,4S)-2-[2-(chloromethyl)prop-2-enyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,4S)-2-[2-(chloromethyl)prop-2-enyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1,2-dicarboxylate has a molecular weight of 482.92 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R,4S)-2-[2-(chloromethyl)prop-2-enyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 171535903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).