benzyl (2R,3S,4S)-2-(acetyloxymethyl)-4-fluoro-3-hydroxypyrrolidine-1-carboxylate

C15H18FNO5 — CID 118217989

IUPACbenzyl (2R,3S,4S)-2-(acetyloxymethyl)-4-fluoro-3-hydroxypyrrolidine-1-carboxylate
SMILESCC(=O)OC[C@@H]1[C@H](O)[C@@H](F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H18FNO5/c1-10(18)21-9-13-14(19)12(16)7-17(13)15(20)22-8-11-5-3-2-4-6-11/h2-6,12-14,19H,7-9H2,1H3/t12-,13+,14+/m0/s1
InChIKeyZXGQBYUAQOVBBN-BFHYXJOUSA-N
MW311.31 g/mol
LogP1.27
Rot. Bonds4

About benzyl (2R,3S,4S)-2-(acetyloxymethyl)-4-fluoro-3-hydroxypyrrolidine-1-carboxylate

benzyl (2R,3S,4S)-2-(acetyloxymethyl)-4-fluoro-3-hydroxypyrrolidine-1-carboxylate (PubChem CID 118217989) has the molecular formula C15H18FNO5 and a molecular weight of 311.31 g/mol. Its IUPAC name is benzyl (2R,3S,4S)-2-(acetyloxymethyl)-4-fluoro-3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S,4S)-2-(acetyloxymethyl)-4-fluoro-3-hydroxypyrrolidine-1-carboxylate
PubChem CID118217989
Molecular FormulaC15H18FNO5
Molecular Weight311.31 g/mol
Exact Mass311.12
IUPAC Namebenzyl (2R,3S,4S)-2-(acetyloxymethyl)-4-fluoro-3-hydroxypyrrolidine-1-carboxylate
SMILESCC(=O)OC[C@@H]1[C@H](O)[C@@H](F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H18FNO5/c1-10(18)21-9-13-14(19)12(16)7-17(13)15(20)22-8-11-5-3-2-4-6-11/h2-6,12-14,19H,7-9H2,1H3/t12-,13+,14+/m0/s1
InChIKeyZXGQBYUAQOVBBN-BFHYXJOUSA-N
XLogP1.27
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Benzyloxycarbonyl-L-proline
CID 101987
tert-butyl (2R,3S,4R)-4-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456700
1-benzyl hydrogen (R)-pyrrolidine-1,2-dicarboxylate
CID 111208
Z-D-Prolinol
CID 5314177
tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-3-phenylpyrrolidine-1-carboxylate
CID 44456703
N-(Carbobenzyloxy)-DL-proline
CID 232388
1-(Phenylmethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate
CID 391517
(S)-(+)-1-Cbz-3-pyrrolidinol
CID 13438604
Benzyl 3-hydroxypyrrolidine-1-carboxylate
CID 560953
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
(R)-(-)-1-CBZ-3-pyrrolidinol
CID 11183628
tert-butyl (2S,3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456650

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S,4S)-2-(acetyloxymethyl)-4-fluoro-3-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3S,4S)-2-(acetyloxymethyl)-4-fluoro-3-hydroxypyrrolidine-1-carboxylate (CID 118217989) is benzyl (2R,3S,4S)-2-(acetyloxymethyl)-4-fluoro-3-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S,4S)-2-(acetyloxymethyl)-4-fluoro-3-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S,4S)-2-(acetyloxymethyl)-4-fluoro-3-hydroxypyrrolidine-1-carboxylate is CC(=O)OC[C@@H]1[C@H](O)[C@@H](F)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3S,4S)-2-(acetyloxymethyl)-4-fluoro-3-hydroxypyrrolidine-1-carboxylate?
The InChIKey is ZXGQBYUAQOVBBN-BFHYXJOUSA-N. The full InChI is InChI=1S/C15H18FNO5/c1-10(18)21-9-13-14(19)12(16)7-17(13)15(20)22-8-11-5-3-2-4-6-11/h2-6,12-14,19H,7-9H2,1H3/t12-,13+,14+/m0/s1.
What are the key properties of benzyl (2R,3S,4S)-2-(acetyloxymethyl)-4-fluoro-3-hydroxypyrrolidine-1-carboxylate?
benzyl (2R,3S,4S)-2-(acetyloxymethyl)-4-fluoro-3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 311.31 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S,4S)-2-(acetyloxymethyl)-4-fluoro-3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 118217989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).