4-O-benzyl 1-O-ethyl (3S,4R)-2-amino-3-ethoxypiperidine-1,4-dicarboxylate

C18H26N2O5 — CID 66677249

IUPAC4-O-benzyl 1-O-ethyl (3S,4R)-2-amino-3-ethoxypiperidine-1,4-dicarboxylate
SMILESCCOC(=O)N1CC[C@@H](C(=O)OCc2ccccc2)[C@H](OCC)C1N
InChIInChI=1S/C18H26N2O5/c1-3-23-15-14(10-11-20(16(15)19)18(22)24-4-2)17(21)25-12-13-8-6-5-7-9-13/h5-9,14-16H,3-4,10-12,19H2,1-2H3/t14-,15+,16?/m1/s1
InChIKeyVMVIWVIPFGWITR-YSPPHNQVSA-N
MW350.42 g/mol
LogP1.90
Rot. Bonds6

About 4-O-benzyl 1-O-ethyl (3S,4R)-2-amino-3-ethoxypiperidine-1,4-dicarboxylate

4-O-benzyl 1-O-ethyl (3S,4R)-2-amino-3-ethoxypiperidine-1,4-dicarboxylate (PubChem CID 66677249) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-O-benzyl 1-O-ethyl (3S,4R)-2-amino-3-ethoxypiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 1-O-ethyl (3S,4R)-2-amino-3-ethoxypiperidine-1,4-dicarboxylate
PubChem CID66677249
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name4-O-benzyl 1-O-ethyl (3S,4R)-2-amino-3-ethoxypiperidine-1,4-dicarboxylate
SMILESCCOC(=O)N1CC[C@@H](C(=O)OCc2ccccc2)[C@H](OCC)C1N
InChIInChI=1S/C18H26N2O5/c1-3-23-15-14(10-11-20(16(15)19)18(22)24-4-2)17(21)25-12-13-8-6-5-7-9-13/h5-9,14-16H,3-4,10-12,19H2,1-2H3/t14-,15+,16?/m1/s1
InChIKeyVMVIWVIPFGWITR-YSPPHNQVSA-N
XLogP1.90
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tribenzyl (2S,3R)-pyrrolidine-1,2,3-tricarboxylate
CID 10648165
1-O-benzyl 3-O-tert-butyl 2-aminopyrrolidine-1,3-dicarboxylate
CID 53442652
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
1-O-benzyl 3-O-ethyl (2S,3R)-2-methylpiperidine-1,3-dicarboxylate
CID 124582434
ethyl 2-methyl-3-phenylmethoxypyrrolidine-1-carboxylate
CID 141321691
ethyl 2-phenylmethoxyazepane-1-carboxylate
CID 141418493
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride
CID 18346184
1-O-benzyl 4-O-ethyl (2R,4S)-2-carbamoylpiperidine-1,4-dicarboxylate
CID 129406668
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-ethyl (3S,4R)-2-amino-3-ethoxypiperidine-1,4-dicarboxylate?
The IUPAC name of 4-O-benzyl 1-O-ethyl (3S,4R)-2-amino-3-ethoxypiperidine-1,4-dicarboxylate (CID 66677249) is 4-O-benzyl 1-O-ethyl (3S,4R)-2-amino-3-ethoxypiperidine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 1-O-ethyl (3S,4R)-2-amino-3-ethoxypiperidine-1,4-dicarboxylate?
The canonical SMILES for 4-O-benzyl 1-O-ethyl (3S,4R)-2-amino-3-ethoxypiperidine-1,4-dicarboxylate is CCOC(=O)N1CC[C@@H](C(=O)OCc2ccccc2)[C@H](OCC)C1N.
What is the InChIKey of 4-O-benzyl 1-O-ethyl (3S,4R)-2-amino-3-ethoxypiperidine-1,4-dicarboxylate?
The InChIKey is VMVIWVIPFGWITR-YSPPHNQVSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-3-23-15-14(10-11-20(16(15)19)18(22)24-4-2)17(21)25-12-13-8-6-5-7-9-13/h5-9,14-16H,3-4,10-12,19H2,1-2H3/t14-,15+,16?/m1/s1.
What are the key properties of 4-O-benzyl 1-O-ethyl (3S,4R)-2-amino-3-ethoxypiperidine-1,4-dicarboxylate?
4-O-benzyl 1-O-ethyl (3S,4R)-2-amino-3-ethoxypiperidine-1,4-dicarboxylate has a molecular weight of 350.42 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-ethyl (3S,4R)-2-amino-3-ethoxypiperidine-1,4-dicarboxylate is sourced from PubChem (CID 66677249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).