benzyl 4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

C20H22FNO3 — CID 23089613

IUPACbenzyl 4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(F)CC1COCc1ccccc1
InChIInChI=1S/C20H22FNO3/c21-18-11-19(15-24-13-16-7-3-1-4-8-16)22(12-18)20(23)25-14-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2
InChIKeyPYHATGGKLWQMTM-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.95
Rot. Bonds6

About benzyl 4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

benzyl 4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 23089613) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is benzyl 4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID23089613
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Namebenzyl 4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(F)CC1COCc1ccccc1
InChIInChI=1S/C20H22FNO3/c21-18-11-19(15-24-13-16-7-3-1-4-8-16)22(12-18)20(23)25-14-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2
InChIKeyPYHATGGKLWQMTM-UHFFFAOYSA-N
XLogP3.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Dibenzyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate
CID 1101146
benzyl 2-[(1E)-3-(morpholin-4-yl)prop-1-en-1-yl]pyrrolidine-1-carboxylate
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1-O-benzyl 2-O-ethenyl (2S)-pyrrolidine-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl 4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (CID 23089613) is benzyl 4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CC(F)CC1COCc1ccccc1.
What is the InChIKey of benzyl 4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is PYHATGGKLWQMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3/c21-18-11-19(15-24-13-16-7-3-1-4-8-16)22(12-18)20(23)25-14-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2.
What are the key properties of benzyl 4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
benzyl 4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 343.40 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 23089613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).