ethyl 1-benzyl-4,5-dihydroxypyrrolidine-3-carboxylate

C14H19NO4 — CID 142693764

IUPACethyl 1-benzyl-4,5-dihydroxypyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(Cc2ccccc2)C(O)C1O
InChIInChI=1S/C14H19NO4/c1-2-19-14(18)11-9-15(13(17)12(11)16)8-10-6-4-3-5-7-10/h3-7,11-13,16-17H,2,8-9H2,1H3
InChIKeyIRSIMQPISXQKMT-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.36
Rot. Bonds4

About ethyl 1-benzyl-4,5-dihydroxypyrrolidine-3-carboxylate

ethyl 1-benzyl-4,5-dihydroxypyrrolidine-3-carboxylate (PubChem CID 142693764) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is ethyl 1-benzyl-4,5-dihydroxypyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4,5-dihydroxypyrrolidine-3-carboxylate
PubChem CID142693764
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Nameethyl 1-benzyl-4,5-dihydroxypyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(Cc2ccccc2)C(O)C1O
InChIInChI=1S/C14H19NO4/c1-2-19-14(18)11-9-15(13(17)12(11)16)8-10-6-4-3-5-7-10/h3-7,11-13,16-17H,2,8-9H2,1H3
InChIKeyIRSIMQPISXQKMT-UHFFFAOYSA-N
XLogP0.36
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4-Benzylmorpholin-2-yl)acetic acid
CID 4163696
Ethyl 1-benzylpyrrolidine-3-carboxylate
CID 11622765
Ethyl 1-benzyl-4-oxopyrrolidine-3-carboxylate
CID 274831
rac-(3R,4S)-1-benzyl-4-(methoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 26188810
ethyl (3R,4S)-4-acetyloxy-1-benzyl-3-fluoropyrrolidine-3-carboxylate
CID 134848585
Diethyl (3R,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 1515153
(3S)-3-Oxo-butanoic acid 1-(phenylmethyl)-3-pyrrolidinyl ester
CID 13652814
diethyl (4S,5R)-2-benzyl-1,2-oxazolidine-4,5-dicarboxylate
CID 23583730
ethyl (3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 23583731
(3r,4s)-Ethyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 23583732
(3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylic acid
CID 23583733
Propan-2-yl 1-benzylpyrrolidine-3-carboxylate
CID 83980640

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4,5-dihydroxypyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-4,5-dihydroxypyrrolidine-3-carboxylate (CID 142693764) is ethyl 1-benzyl-4,5-dihydroxypyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4,5-dihydroxypyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4,5-dihydroxypyrrolidine-3-carboxylate is CCOC(=O)C1CN(Cc2ccccc2)C(O)C1O.
What is the InChIKey of ethyl 1-benzyl-4,5-dihydroxypyrrolidine-3-carboxylate?
The InChIKey is IRSIMQPISXQKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-2-19-14(18)11-9-15(13(17)12(11)16)8-10-6-4-3-5-7-10/h3-7,11-13,16-17H,2,8-9H2,1H3.
What are the key properties of ethyl 1-benzyl-4,5-dihydroxypyrrolidine-3-carboxylate?
ethyl 1-benzyl-4,5-dihydroxypyrrolidine-3-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4,5-dihydroxypyrrolidine-3-carboxylate is sourced from PubChem (CID 142693764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).