benzyl (2R,4R)-4-(difluoromethoxy)-2-(hydroxymethyl)pyrrolidine-1-carboxylate

C14H17F2NO4 — CID 140741848

IUPACbenzyl (2R,4R)-4-(difluoromethoxy)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](OC(F)F)C[C@@H]1CO
InChIInChI=1S/C14H17F2NO4/c15-13(16)21-12-6-11(8-18)17(7-12)14(19)20-9-10-4-2-1-3-5-10/h1-5,11-13,18H,6-9H2/t11-,12-/m1/s1
InChIKeyMDGVJFSPNKYUOC-VXGBXAGGSA-N
MW301.29 g/mol
LogP2.00
Rot. Bonds5

About benzyl (2R,4R)-4-(difluoromethoxy)-2-(hydroxymethyl)pyrrolidine-1-carboxylate

benzyl (2R,4R)-4-(difluoromethoxy)-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 140741848) has the molecular formula C14H17F2NO4 and a molecular weight of 301.29 g/mol. Its IUPAC name is benzyl (2R,4R)-4-(difluoromethoxy)-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,4R)-4-(difluoromethoxy)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID140741848
Molecular FormulaC14H17F2NO4
Molecular Weight301.29 g/mol
Exact Mass301.11
IUPAC Namebenzyl (2R,4R)-4-(difluoromethoxy)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](OC(F)F)C[C@@H]1CO
InChIInChI=1S/C14H17F2NO4/c15-13(16)21-12-6-11(8-18)17(7-12)14(19)20-9-10-4-2-1-3-5-10/h1-5,11-13,18H,6-9H2/t11-,12-/m1/s1
InChIKeyMDGVJFSPNKYUOC-VXGBXAGGSA-N
XLogP2.00
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
Z-O-tert-butyl-L-trans-4-hydroxyproline
CID 2802356

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4R)-4-(difluoromethoxy)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,4R)-4-(difluoromethoxy)-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 140741848) is benzyl (2R,4R)-4-(difluoromethoxy)-2-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,4R)-4-(difluoromethoxy)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,4R)-4-(difluoromethoxy)-2-(hydroxymethyl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1C[C@H](OC(F)F)C[C@@H]1CO.
What is the InChIKey of benzyl (2R,4R)-4-(difluoromethoxy)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is MDGVJFSPNKYUOC-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H17F2NO4/c15-13(16)21-12-6-11(8-18)17(7-12)14(19)20-9-10-4-2-1-3-5-10/h1-5,11-13,18H,6-9H2/t11-,12-/m1/s1.
What are the key properties of benzyl (2R,4R)-4-(difluoromethoxy)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
benzyl (2R,4R)-4-(difluoromethoxy)-2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 301.29 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,4R)-4-(difluoromethoxy)-2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 140741848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).