1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(3-bromophenyl)methylcarbamoyloxy]pyrrolidine-1,2-dicarboxylate

C19H25BrN2O6 — CID 59287158

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(3-bromophenyl)methylcarbamoyloxy]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)NCc2cccc(Br)c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H25BrN2O6/c1-19(2,3)28-18(25)22-11-14(9-15(22)16(23)26-4)27-17(24)21-10-12-6-5-7-13(20)8-12/h5-8,14-15H,9-11H2,1-4H3,(H,21,24)/t14-,15+/m1/s1
InChIKeyDJPLSFFTVDZTMO-CABCVRRESA-N
MW457.32 g/mol
LogP3.23
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(3-bromophenyl)methylcarbamoyloxy]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(3-bromophenyl)methylcarbamoyloxy]pyrrolidine-1,2-dicarboxylate (PubChem CID 59287158) has the molecular formula C19H25BrN2O6 and a molecular weight of 457.32 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(3-bromophenyl)methylcarbamoyloxy]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(3-bromophenyl)methylcarbamoyloxy]pyrrolidine-1,2-dicarboxylate
PubChem CID59287158
Molecular FormulaC19H25BrN2O6
Molecular Weight457.32 g/mol
Exact Mass456.09
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(3-bromophenyl)methylcarbamoyloxy]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)NCc2cccc(Br)c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H25BrN2O6/c1-19(2,3)28-18(25)22-11-14(9-15(22)16(23)26-4)27-17(24)21-10-12-6-5-7-13(20)8-12/h5-8,14-15H,9-11H2,1-4H3,(H,21,24)/t14-,15+/m1/s1
InChIKeyDJPLSFFTVDZTMO-CABCVRRESA-N
XLogP3.23
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.32
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

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1-O-tert-butyl 2-O-methyl (2S,4S)-4-acetyloxypyrrolidine-1,2-dicarboxylate
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1-O-tert-butyl 2-O-methyl (2R,4S)-4-phenoxypyrrolidine-1,2-dicarboxylate
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1-O-tert-butyl 2-O-methyl (4S)-4-methoxypyrrolidine-1,2-dicarboxylate
CID 112547208
(2S,4R)-4-[(3-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
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tert-butyl 4-[(3-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate
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CID 158137523
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
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1-O-tert-butyl 2-O-methyl (4S)-4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate
CID 58331119
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(methoxymethoxy)pyrrolidine-1,2-dicarboxylate
CID 169081771
1-O-tert-butyl 2-O-methyl (2S)-4-(2-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(3-bromophenyl)methylcarbamoyloxy]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(3-bromophenyl)methylcarbamoyloxy]pyrrolidine-1,2-dicarboxylate (CID 59287158) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(3-bromophenyl)methylcarbamoyloxy]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(3-bromophenyl)methylcarbamoyloxy]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(3-bromophenyl)methylcarbamoyloxy]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](OC(=O)NCc2cccc(Br)c2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(3-bromophenyl)methylcarbamoyloxy]pyrrolidine-1,2-dicarboxylate?
The InChIKey is DJPLSFFTVDZTMO-CABCVRRESA-N. The full InChI is InChI=1S/C19H25BrN2O6/c1-19(2,3)28-18(25)22-11-14(9-15(22)16(23)26-4)27-17(24)21-10-12-6-5-7-13(20)8-12/h5-8,14-15H,9-11H2,1-4H3,(H,21,24)/t14-,15+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(3-bromophenyl)methylcarbamoyloxy]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(3-bromophenyl)methylcarbamoyloxy]pyrrolidine-1,2-dicarboxylate has a molecular weight of 457.32 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(3-bromophenyl)methylcarbamoyloxy]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 59287158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).