1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(aminomethyl)phenoxy]pyrrolidine-1,2-dicarboxylate

C21H24N2O5 — CID 18654598

IUPAC1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(aminomethyl)phenoxy]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccc(CN)cc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H24N2O5/c1-26-20(24)19-11-18(28-17-9-7-15(12-22)8-10-17)13-23(19)21(25)27-14-16-5-3-2-4-6-16/h2-10,18-19H,11-14,22H2,1H3/t18-,19-/m0/s1
InChIKeyZISILNYSDIKHRK-OALUTQOASA-N
MW384.43 g/mol
LogP2.48
Rot. Bonds6

About 1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(aminomethyl)phenoxy]pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(aminomethyl)phenoxy]pyrrolidine-1,2-dicarboxylate (PubChem CID 18654598) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(aminomethyl)phenoxy]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(aminomethyl)phenoxy]pyrrolidine-1,2-dicarboxylate
PubChem CID18654598
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(aminomethyl)phenoxy]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccc(CN)cc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H24N2O5/c1-26-20(24)19-11-18(28-17-9-7-15(12-22)8-10-17)13-23(19)21(25)27-14-16-5-3-2-4-6-16/h2-10,18-19H,11-14,22H2,1H3/t18-,19-/m0/s1
InChIKeyZISILNYSDIKHRK-OALUTQOASA-N
XLogP2.48
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-O-benzyl 2-O-methyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate
CID 163226380
1-O-benzyl 2-O-methyl 4-ethenoxypyrrolidine-1,2-dicarboxylate
CID 123446649
1-O-benzyl 2-O-methyl (2S,4S)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine-1,2-dicarboxylate
CID 169121390
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513
2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 91327713
1-O-[(4-methoxyphenyl)methyl] 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 10572279
methyl (2R,4S)-2-methyl-4-[4-(phenylmethoxycarbonylaminomethyl)phenoxy]pyrrolidine-1-carboxylate
CID 57135918
1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidine-1,2-dicarboxylate
CID 165147747
1-O-tert-butyl 2-O-methyl (2R,4S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 10639494
2-(5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl)acetic acid
CID 118995022
benzyl 4-methoxy-2-(methylcarbamoyl)pyrrolidine-1-carboxylate
CID 18404291
1-O-benzyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 59996114

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(aminomethyl)phenoxy]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(aminomethyl)phenoxy]pyrrolidine-1,2-dicarboxylate (CID 18654598) is 1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(aminomethyl)phenoxy]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(aminomethyl)phenoxy]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(aminomethyl)phenoxy]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](Oc2ccc(CN)cc2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(aminomethyl)phenoxy]pyrrolidine-1,2-dicarboxylate?
The InChIKey is ZISILNYSDIKHRK-OALUTQOASA-N. The full InChI is InChI=1S/C21H24N2O5/c1-26-20(24)19-11-18(28-17-9-7-15(12-22)8-10-17)13-23(19)21(25)27-14-16-5-3-2-4-6-16/h2-10,18-19H,11-14,22H2,1H3/t18-,19-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(aminomethyl)phenoxy]pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(aminomethyl)phenoxy]pyrrolidine-1,2-dicarboxylate has a molecular weight of 384.43 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(aminomethyl)phenoxy]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 18654598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).