benzyl 2-(3-fluoro-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate

C20H20FNO4 — CID 66621283

IUPACbenzyl 2-(3-fluoro-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(C2CCCN2C(=O)OCc2ccccc2)cc1F
InChIInChI=1S/C20H20FNO4/c1-25-19(23)16-10-9-15(12-17(16)21)18-8-5-11-22(18)20(24)26-13-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,18H,5,8,11,13H2,1H3
InChIKeyAEFIYGIEFHXPKE-UHFFFAOYSA-N
MW357.38 g/mol
LogP4.09
Rot. Bonds4

About benzyl 2-(3-fluoro-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate

benzyl 2-(3-fluoro-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate (PubChem CID 66621283) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is benzyl 2-(3-fluoro-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(3-fluoro-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
PubChem CID66621283
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Namebenzyl 2-(3-fluoro-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(C2CCCN2C(=O)OCc2ccccc2)cc1F
InChIInChI=1S/C20H20FNO4/c1-25-19(23)16-10-9-15(12-17(16)21)18-8-5-11-22(18)20(24)26-13-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,18H,5,8,11,13H2,1H3
InChIKeyAEFIYGIEFHXPKE-UHFFFAOYSA-N
XLogP4.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-4-(1-phenylmethoxycarbonylpyrrolidin-2-yl)benzoic acid
CID 66621304
benzyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 137320135
benzyl 2-(3-aminophenyl)pyrrolidine-1-carboxylate
CID 84818132
benzyl 2-[6-(methylamino)-3-pyridinyl]piperidine-1-carboxylate
CID 102539733
benzyl (2R,4S)-2-(3,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 86672011
benzyl (2S)-2-[4-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]phenyl]pyrrolidine-1-carboxylate
CID 59222264
benzyl 2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 175376417
benzyl 2-[3-(2-hydroxy-3-methoxycarbonylanilino)-2-pyridinyl]pyrrolidine-1-carboxylate
CID 151613547
benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate
CID 101484973
benzyl (2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 121362645
benzyl (2S)-2-pyridin-2-ylpyrrolidine-1-carboxylate
CID 14814122
benzyl 2-[4-[4-(cyclopropylcarbamoyl)-2-methylphenyl]phenyl]pyrrolidine-1-carboxylate
CID 69272695

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3-fluoro-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(3-fluoro-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate (CID 66621283) is benzyl 2-(3-fluoro-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(3-fluoro-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(3-fluoro-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate is COC(=O)c1ccc(C2CCCN2C(=O)OCc2ccccc2)cc1F.
What is the InChIKey of benzyl 2-(3-fluoro-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate?
The InChIKey is AEFIYGIEFHXPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO4/c1-25-19(23)16-10-9-15(12-17(16)21)18-8-5-11-22(18)20(24)26-13-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,18H,5,8,11,13H2,1H3.
What are the key properties of benzyl 2-(3-fluoro-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate?
benzyl 2-(3-fluoro-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate has a molecular weight of 357.38 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3-fluoro-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 66621283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).