benzyl (2R)-5-oxo-2-(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate

C20H19NO4 — CID 102577660

IUPACbenzyl (2R)-5-oxo-2-(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate
SMILESO=C1C=C[C@H](COCc2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H19NO4/c22-19-12-11-18(15-24-13-16-7-3-1-4-8-16)21(19)20(23)25-14-17-9-5-2-6-10-17/h1-12,18H,13-15H2/t18-/m1/s1
InChIKeyHFZQSPAOPNKEKM-GOSISDBHSA-N
MW337.38 g/mol
LogP3.31
Rot. Bonds6

About benzyl (2R)-5-oxo-2-(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate

benzyl (2R)-5-oxo-2-(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate (PubChem CID 102577660) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is benzyl (2R)-5-oxo-2-(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-5-oxo-2-(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate
PubChem CID102577660
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Namebenzyl (2R)-5-oxo-2-(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate
SMILESO=C1C=C[C@H](COCc2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H19NO4/c22-19-12-11-18(15-24-13-16-7-3-1-4-8-16)21(19)20(23)25-14-17-9-5-2-6-10-17/h1-12,18H,13-15H2/t18-/m1/s1
InChIKeyHFZQSPAOPNKEKM-GOSISDBHSA-N
XLogP3.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 6-oxo-3-propan-2-yl-2,3-dihydropyridine-1-carboxylate
CID 138691981
2-O-benzyl 1-O-tert-butyl (2S)-5-oxo-2H-pyrrole-1,2-dicarboxylate
CID 126970546
benzyl 2-oxo-4-phenylazetidine-1-carboxylate
CID 11323488
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
(2R)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 688429
1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673
benzyl (2R,3R,4R,5S,6R)-5,6-dihydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)azepane-1-carboxylate
CID 11721325
benzyl (1S,5S)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
CID 6928656
benzyl (1S,5R)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
CID 11859502
benzyl 3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
CID 2802741
benzyl (2S)-3,7-dioxo-2-propan-2-yl-4-(triphenyl-lambda5-phosphanylidene)-2H-azepine-1-carboxylate
CID 15530202
benzyl (5S)-5-carbamoyl-2-oxoimidazolidine-1-carboxylate
CID 143123458

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-5-oxo-2-(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate?
The IUPAC name of benzyl (2R)-5-oxo-2-(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate (CID 102577660) is benzyl (2R)-5-oxo-2-(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate.
What is the SMILES notation for benzyl (2R)-5-oxo-2-(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate?
The canonical SMILES for benzyl (2R)-5-oxo-2-(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate is O=C1C=C[C@H](COCc2ccccc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-5-oxo-2-(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate?
The InChIKey is HFZQSPAOPNKEKM-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19NO4/c22-19-12-11-18(15-24-13-16-7-3-1-4-8-16)21(19)20(23)25-14-17-9-5-2-6-10-17/h1-12,18H,13-15H2/t18-/m1/s1.
What are the key properties of benzyl (2R)-5-oxo-2-(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate?
benzyl (2R)-5-oxo-2-(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-5-oxo-2-(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 102577660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).