benzyl 3-[4-fluoro-2-(methoxymethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxylate

C20H22FNO5 — CID 155273044

IUPACbenzyl 3-[4-fluoro-2-(methoxymethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxylate
SMILESCOCOc1cc(F)ccc1C1(O)CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H22FNO5/c1-25-14-27-18-11-16(21)7-8-17(18)20(24)9-10-22(13-20)19(23)26-12-15-5-3-2-4-6-15/h2-8,11,24H,9-10,12-14H2,1H3
InChIKeyYGSFLHRVUWNYOW-UHFFFAOYSA-N
MW375.40 g/mol
LogP3.04
Rot. Bonds6

About benzyl 3-[4-fluoro-2-(methoxymethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxylate

benzyl 3-[4-fluoro-2-(methoxymethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxylate (PubChem CID 155273044) has the molecular formula C20H22FNO5 and a molecular weight of 375.40 g/mol. Its IUPAC name is benzyl 3-[4-fluoro-2-(methoxymethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[4-fluoro-2-(methoxymethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxylate
PubChem CID155273044
Molecular FormulaC20H22FNO5
Molecular Weight375.40 g/mol
Exact Mass375.15
IUPAC Namebenzyl 3-[4-fluoro-2-(methoxymethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxylate
SMILESCOCOc1cc(F)ccc1C1(O)CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H22FNO5/c1-25-14-27-18-11-16(21)7-8-17(18)20(24)9-10-22(13-20)19(23)26-12-15-5-3-2-4-6-15/h2-8,11,24H,9-10,12-14H2,1H3
InChIKeyYGSFLHRVUWNYOW-UHFFFAOYSA-N
XLogP3.04
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 14127359
benzyl 4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carboxylate
CID 12016071
benzyl 4-[3,4-bis(methoxymethoxy)phenyl]piperazine-1-carboxylate
CID 176656702
benzyl 3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-hydroxypiperidine-1-carboxylate
CID 54214549
benzyl 4-hydroxy-4-(2-methylsulfanylphenyl)piperidine-1-carboxylate
CID 18786306
benzyl 3-ethyl-3-hydroxypyrrolidine-1-carboxylate
CID 134177582
benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240
(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981
1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate
CID 97294876
benzyl 4-hydroxy-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 54223724
benzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 124634406
benzyl 8-[(2S)-2-aminopropanoyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 97175447

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-fluoro-2-(methoxymethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-[4-fluoro-2-(methoxymethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxylate (CID 155273044) is benzyl 3-[4-fluoro-2-(methoxymethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[4-fluoro-2-(methoxymethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-[4-fluoro-2-(methoxymethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxylate is COCOc1cc(F)ccc1C1(O)CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-[4-fluoro-2-(methoxymethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxylate?
The InChIKey is YGSFLHRVUWNYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO5/c1-25-14-27-18-11-16(21)7-8-17(18)20(24)9-10-22(13-20)19(23)26-12-15-5-3-2-4-6-15/h2-8,11,24H,9-10,12-14H2,1H3.
What are the key properties of benzyl 3-[4-fluoro-2-(methoxymethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxylate?
benzyl 3-[4-fluoro-2-(methoxymethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 375.40 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[4-fluoro-2-(methoxymethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 155273044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).