benzyl (2S,3S,4S)-3-fluoro-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate

C14H18FNO4 — CID 140741846

IUPACbenzyl (2S,3S,4S)-3-fluoro-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OCc2ccccc2)[C@@H](CO)[C@@H]1F
InChIInChI=1S/C14H18FNO4/c1-19-12-7-16(11(8-17)13(12)15)14(18)20-9-10-5-3-2-4-6-10/h2-6,11-13,17H,7-9H2,1H3/t11-,12-,13-/m0/s1
InChIKeyPTLLBGUVXKVWDC-AVGNSLFASA-N
MW283.30 g/mol
LogP1.35
Rot. Bonds4

About benzyl (2S,3S,4S)-3-fluoro-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate

benzyl (2S,3S,4S)-3-fluoro-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate (PubChem CID 140741846) has the molecular formula C14H18FNO4 and a molecular weight of 283.30 g/mol. Its IUPAC name is benzyl (2S,3S,4S)-3-fluoro-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S,4S)-3-fluoro-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate
PubChem CID140741846
Molecular FormulaC14H18FNO4
Molecular Weight283.30 g/mol
Exact Mass283.12
IUPAC Namebenzyl (2S,3S,4S)-3-fluoro-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OCc2ccccc2)[C@@H](CO)[C@@H]1F
InChIInChI=1S/C14H18FNO4/c1-19-12-7-16(11(8-17)13(12)15)14(18)20-9-10-5-3-2-4-6-10/h2-6,11-13,17H,7-9H2,1H3/t11-,12-,13-/m0/s1
InChIKeyPTLLBGUVXKVWDC-AVGNSLFASA-N
XLogP1.35
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
3,4-Dimethyl-5-Phenyl-1,3-Oxazolidin-2-One
CID 237192
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
tert-butyl (2S,3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate
CID 44456651

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S,4S)-3-fluoro-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,3S,4S)-3-fluoro-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate (CID 140741846) is benzyl (2S,3S,4S)-3-fluoro-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3S,4S)-3-fluoro-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3S,4S)-3-fluoro-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate is CO[C@H]1CN(C(=O)OCc2ccccc2)[C@@H](CO)[C@@H]1F.
What is the InChIKey of benzyl (2S,3S,4S)-3-fluoro-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is PTLLBGUVXKVWDC-AVGNSLFASA-N. The full InChI is InChI=1S/C14H18FNO4/c1-19-12-7-16(11(8-17)13(12)15)14(18)20-9-10-5-3-2-4-6-10/h2-6,11-13,17H,7-9H2,1H3/t11-,12-,13-/m0/s1.
What are the key properties of benzyl (2S,3S,4S)-3-fluoro-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate?
benzyl (2S,3S,4S)-3-fluoro-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 283.30 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S,4S)-3-fluoro-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 140741846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).