2-O-benzyl 1-O-tert-butyl (4R)-4-(dimethylamino)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate

C22H32N2O4 — CID 174193171

IUPAC2-O-benzyl 1-O-tert-butyl (4R)-4-(dimethylamino)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CCC1(C(=O)OCc2ccccc2)C[C@@H](N(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H32N2O4/c1-7-13-22(19(25)27-16-17-11-9-8-10-12-17)14-18(23(5)6)15-24(22)20(26)28-21(2,3)4/h7-12,18H,1,13-16H2,2-6H3/t18-,22?/m1/s1
InChIKeyFHBGTMSZVLRGEZ-ZZWBGTBQSA-N
MW388.51 g/mol
LogP3.62
Rot. Bonds6

About 2-O-benzyl 1-O-tert-butyl (4R)-4-(dimethylamino)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (4R)-4-(dimethylamino)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate (PubChem CID 174193171) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (4R)-4-(dimethylamino)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (4R)-4-(dimethylamino)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate
PubChem CID174193171
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name2-O-benzyl 1-O-tert-butyl (4R)-4-(dimethylamino)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CCC1(C(=O)OCc2ccccc2)C[C@@H](N(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H32N2O4/c1-7-13-22(19(25)27-16-17-11-9-8-10-12-17)14-18(23(5)6)15-24(22)20(26)28-21(2,3)4/h7-12,18H,1,13-16H2,2-6H3/t18-,22?/m1/s1
InChIKeyFHBGTMSZVLRGEZ-ZZWBGTBQSA-N
XLogP3.62
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-O-benzyl 1-O-tert-butyl (4R)-2-but-2-enyl-4-phenylmethoxypyrrolidine-1,2-dicarboxylate
CID 152707496
2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-but-2-enylpyrrolidine-1,2-dicarboxylate
CID 139415639
dibenzyl 2-[(E)-but-2-enyl]-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolidine-1,2-dicarboxylate
CID 139426206
2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate
CID 16757422
1-O-tert-butyl 2-O-methyl (4R)-4-hydroxy-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 156704536
benzyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 58940619
benzyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 46835598
tert-butyl 6-[methyl(phenylmethoxycarbonyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 163274863
1-O-tert-butyl 2-O-methyl (2R,4R)-2-benzyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 101423756
benzyl (3R,4R)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 164791293
(5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 155893633
1-O-benzyl 2-O-methyl 2-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 10709551

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (4R)-4-(dimethylamino)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (4R)-4-(dimethylamino)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate (CID 174193171) is 2-O-benzyl 1-O-tert-butyl (4R)-4-(dimethylamino)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (4R)-4-(dimethylamino)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (4R)-4-(dimethylamino)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate is C=CCC1(C(=O)OCc2ccccc2)C[C@@H](N(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (4R)-4-(dimethylamino)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The InChIKey is FHBGTMSZVLRGEZ-ZZWBGTBQSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-7-13-22(19(25)27-16-17-11-9-8-10-12-17)14-18(23(5)6)15-24(22)20(26)28-21(2,3)4/h7-12,18H,1,13-16H2,2-6H3/t18-,22?/m1/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (4R)-4-(dimethylamino)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (4R)-4-(dimethylamino)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate has a molecular weight of 388.51 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (4R)-4-(dimethylamino)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 174193171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).