benzyl (2S,3R,4R)-4-fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate

C19H26FNO5 — CID 140741827

IUPACbenzyl (2S,3R,4R)-4-fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate
SMILESCO[C@H]1[C@H](F)CN(C(=O)OCc2ccccc2)[C@H]1COC1CCCCO1
InChIInChI=1S/C19H26FNO5/c1-23-18-15(20)11-21(16(18)13-25-17-9-5-6-10-24-17)19(22)26-12-14-7-3-2-4-8-14/h2-4,7-8,15-18H,5-6,9-13H2,1H3/t15-,16+,17?,18+/m1/s1
InChIKeyYKTFARXQPOKHQW-BHGSFYIQSA-N
MW367.42 g/mol
LogP2.90
Rot. Bonds6

About benzyl (2S,3R,4R)-4-fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate

benzyl (2S,3R,4R)-4-fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 140741827) has the molecular formula C19H26FNO5 and a molecular weight of 367.42 g/mol. Its IUPAC name is benzyl (2S,3R,4R)-4-fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R,4R)-4-fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate
PubChem CID140741827
Molecular FormulaC19H26FNO5
Molecular Weight367.42 g/mol
Exact Mass367.18
IUPAC Namebenzyl (2S,3R,4R)-4-fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate
SMILESCO[C@H]1[C@H](F)CN(C(=O)OCc2ccccc2)[C@H]1COC1CCCCO1
InChIInChI=1S/C19H26FNO5/c1-23-18-15(20)11-21(16(18)13-25-17-9-5-6-10-24-17)19(22)26-12-14-7-3-2-4-8-14/h2-4,7-8,15-18H,5-6,9-13H2,1H3/t15-,16+,17?,18+/m1/s1
InChIKeyYKTFARXQPOKHQW-BHGSFYIQSA-N
XLogP2.90
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Benzyl 2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 46945504
(2r,3r,4r)-N-benzyloxylcarbonyl-2-benzyloxymethyl-4-fluoro-3-hydroxyl-pyrrolidine
CID 129713816
benzyl (3aS,7R,7aR)-7-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 134934373
benzyl (2S,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate
CID 135016956
tert-butyl (4S)-2,2-dimethyl-4-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-oxazolidine-3-carboxylate
CID 44185331
tert-butyl (4S)-2,2-dimethyl-4-[(1R)-1-phenylmethoxybut-3-enyl]-1,3-oxazolidine-3-carboxylate
CID 134834979
Benzyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 139708118
benzyl (2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 162418686
benzyl (3aS,7R,7aS)-7-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 11722851
Tert-butyl 3-[(3-fluorophenyl)methoxy]pyrrolidine-1-carboxylate
CID 17896856
(2S,4R)-1-benzyloxycarbonyl-2-(2-fluoropropyl)oxymethyl-4-methanesulfonyloxypyrrolidine
CID 18642541
tert-butyl (2S)-4,4-difluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 20648568

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R,4R)-4-fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,3R,4R)-4-fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate (CID 140741827) is benzyl (2S,3R,4R)-4-fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3R,4R)-4-fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3R,4R)-4-fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate is CO[C@H]1[C@H](F)CN(C(=O)OCc2ccccc2)[C@H]1COC1CCCCO1.
What is the InChIKey of benzyl (2S,3R,4R)-4-fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is YKTFARXQPOKHQW-BHGSFYIQSA-N. The full InChI is InChI=1S/C19H26FNO5/c1-23-18-15(20)11-21(16(18)13-25-17-9-5-6-10-24-17)19(22)26-12-14-7-3-2-4-8-14/h2-4,7-8,15-18H,5-6,9-13H2,1H3/t15-,16+,17?,18+/m1/s1.
What are the key properties of benzyl (2S,3R,4R)-4-fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate?
benzyl (2S,3R,4R)-4-fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 367.42 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R,4R)-4-fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 140741827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).