1-O-benzyl 3-O-methyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenylpyrrolidine-1,3-dicarboxylate

C21H24N2O4 — CID 15454895

IUPAC1-O-benzyl 3-O-methyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenylpyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](N)[C@H](c2ccccc2)N(C(=O)OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C21H24N2O4/c1-14-17(20(24)26-2)18(22)19(16-11-7-4-8-12-16)23(14)21(25)27-13-15-9-5-3-6-10-15/h3-12,14,17-19H,13,22H2,1-2H3/t14-,17+,18+,19+/m1/s1
InChIKeyMYLNOFJOAWWRJY-FCLVOEFKSA-N
MW368.43 g/mol
LogP2.89
Rot. Bonds4

About 1-O-benzyl 3-O-methyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenylpyrrolidine-1,3-dicarboxylate

1-O-benzyl 3-O-methyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenylpyrrolidine-1,3-dicarboxylate (PubChem CID 15454895) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 1-O-benzyl 3-O-methyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenylpyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-methyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenylpyrrolidine-1,3-dicarboxylate
PubChem CID15454895
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name1-O-benzyl 3-O-methyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenylpyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](N)[C@H](c2ccccc2)N(C(=O)OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C21H24N2O4/c1-14-17(20(24)26-2)18(22)19(16-11-7-4-8-12-16)23(14)21(25)27-13-15-9-5-3-6-10-15/h3-12,14,17-19H,13,22H2,1-2H3/t14-,17+,18+,19+/m1/s1
InChIKeyMYLNOFJOAWWRJY-FCLVOEFKSA-N
XLogP2.89
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2R,3S,4S,5S)-4-amino-3-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-1-carboxylate
CID 70304033
benzyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 70302435
1-O-benzyl 3-O-methyl (2R,3S,4S,5R)-4,5-bis(hydroxymethyl)-2-phenylpyrrolidine-1,3-dicarboxylate
CID 24807598
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
2-O-benzyl 11-O-methyl (1S,3S,5R,7R,8R,11S)-5-methyl-2-azatricyclo[5.3.1.03,8]undec-9-ene-2,11-dicarboxylate
CID 11111036
benzyl (2S,3S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylaziridine-1-carboxylate
CID 102484180
1-O-benzyl 2-O-methyl (2S,5R)-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15382863
benzyl (2R,3S,6R)-3-amino-6-methoxy-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 102343903
1-O-benzyl 2-O-methyl (2R,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate
CID 57408271
benzyl (3S,5S,6R)-3-(dimethoxymethyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 11202040
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-methyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenylpyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-methyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenylpyrrolidine-1,3-dicarboxylate (CID 15454895) is 1-O-benzyl 3-O-methyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenylpyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-methyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenylpyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-methyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenylpyrrolidine-1,3-dicarboxylate is COC(=O)[C@@H]1[C@H](N)[C@H](c2ccccc2)N(C(=O)OCc2ccccc2)[C@@H]1C.
What is the InChIKey of 1-O-benzyl 3-O-methyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenylpyrrolidine-1,3-dicarboxylate?
The InChIKey is MYLNOFJOAWWRJY-FCLVOEFKSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-14-17(20(24)26-2)18(22)19(16-11-7-4-8-12-16)23(14)21(25)27-13-15-9-5-3-6-10-15/h3-12,14,17-19H,13,22H2,1-2H3/t14-,17+,18+,19+/m1/s1.
What are the key properties of 1-O-benzyl 3-O-methyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenylpyrrolidine-1,3-dicarboxylate?
1-O-benzyl 3-O-methyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenylpyrrolidine-1,3-dicarboxylate has a molecular weight of 368.43 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-methyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenylpyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 15454895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).