benzyl (2R,3S,4S)-4-fluoro-2-(hydroxymethyl)-3-prop-2-enoxypyrrolidine-1-carboxylate

C16H20FNO4 — CID 140679266

IUPACbenzyl (2R,3S,4S)-4-fluoro-2-(hydroxymethyl)-3-prop-2-enoxypyrrolidine-1-carboxylate
SMILESC=CCO[C@H]1[C@@H](CO)N(C(=O)OCc2ccccc2)C[C@@H]1F
InChIInChI=1S/C16H20FNO4/c1-2-8-21-15-13(17)9-18(14(15)10-19)16(20)22-11-12-6-4-3-5-7-12/h2-7,13-15,19H,1,8-11H2/t13-,14+,15+/m0/s1
InChIKeyZGEQQRFJKHMREZ-RRFJBIMHSA-N
MW309.34 g/mol
LogP1.91
Rot. Bonds6

About benzyl (2R,3S,4S)-4-fluoro-2-(hydroxymethyl)-3-prop-2-enoxypyrrolidine-1-carboxylate

benzyl (2R,3S,4S)-4-fluoro-2-(hydroxymethyl)-3-prop-2-enoxypyrrolidine-1-carboxylate (PubChem CID 140679266) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is benzyl (2R,3S,4S)-4-fluoro-2-(hydroxymethyl)-3-prop-2-enoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S,4S)-4-fluoro-2-(hydroxymethyl)-3-prop-2-enoxypyrrolidine-1-carboxylate
PubChem CID140679266
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Namebenzyl (2R,3S,4S)-4-fluoro-2-(hydroxymethyl)-3-prop-2-enoxypyrrolidine-1-carboxylate
SMILESC=CCO[C@H]1[C@@H](CO)N(C(=O)OCc2ccccc2)C[C@@H]1F
InChIInChI=1S/C16H20FNO4/c1-2-8-21-15-13(17)9-18(14(15)10-19)16(20)22-11-12-6-4-3-5-7-12/h2-7,13-15,19H,1,8-11H2/t13-,14+,15+/m0/s1
InChIKeyZGEQQRFJKHMREZ-RRFJBIMHSA-N
XLogP1.91
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,3S,4R)-4-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456700
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
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
tert-butyl (2S,3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456650
tert-butyl (2S,3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate
CID 44456651
tert-butyl (2S,3S,4R)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456748
tert-butyl (2S,3S,4R)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate
CID 44456866
(R)-(-)-1-CBZ-3-pyrrolidinol
CID 11183628
benzyl 2-[(1E)-3-(morpholin-4-yl)prop-1-en-1-yl]pyrrolidine-1-carboxylate
CID 6373779

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S,4S)-4-fluoro-2-(hydroxymethyl)-3-prop-2-enoxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3S,4S)-4-fluoro-2-(hydroxymethyl)-3-prop-2-enoxypyrrolidine-1-carboxylate (CID 140679266) is benzyl (2R,3S,4S)-4-fluoro-2-(hydroxymethyl)-3-prop-2-enoxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S,4S)-4-fluoro-2-(hydroxymethyl)-3-prop-2-enoxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S,4S)-4-fluoro-2-(hydroxymethyl)-3-prop-2-enoxypyrrolidine-1-carboxylate is C=CCO[C@H]1[C@@H](CO)N(C(=O)OCc2ccccc2)C[C@@H]1F.
What is the InChIKey of benzyl (2R,3S,4S)-4-fluoro-2-(hydroxymethyl)-3-prop-2-enoxypyrrolidine-1-carboxylate?
The InChIKey is ZGEQQRFJKHMREZ-RRFJBIMHSA-N. The full InChI is InChI=1S/C16H20FNO4/c1-2-8-21-15-13(17)9-18(14(15)10-19)16(20)22-11-12-6-4-3-5-7-12/h2-7,13-15,19H,1,8-11H2/t13-,14+,15+/m0/s1.
What are the key properties of benzyl (2R,3S,4S)-4-fluoro-2-(hydroxymethyl)-3-prop-2-enoxypyrrolidine-1-carboxylate?
benzyl (2R,3S,4S)-4-fluoro-2-(hydroxymethyl)-3-prop-2-enoxypyrrolidine-1-carboxylate has a molecular weight of 309.34 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S,4S)-4-fluoro-2-(hydroxymethyl)-3-prop-2-enoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 140679266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).