methyl (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate

C13H15F2NO3 — CID 142702505

IUPACmethyl (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2NO3/c1-19-13(18)12-5-9(17)7-16(12)6-8-2-3-10(14)11(15)4-8/h2-4,9,12,17H,5-7H2,1H3/t9-,12+/m1/s1
InChIKeySGOVJDZDENFTHY-SKDRFNHKSA-N
MW271.26 g/mol
LogP1.07
Rot. Bonds3

About methyl (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 142702505) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID142702505
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Namemethyl (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2NO3/c1-19-13(18)12-5-9(17)7-16(12)6-8-2-3-10(14)11(15)4-8/h2-4,9,12,17H,5-7H2,1H3/t9-,12+/m1/s1
InChIKeySGOVJDZDENFTHY-SKDRFNHKSA-N
XLogP1.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-Benzyl-L-proline
CID 728719
L-Proline, 1-((4-fluorophenyl)methyl)-5-oxo-, methyl ester
CID 3042457
Methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
N-Benzyl-L-proline ethyl ester
CID 688177
N-Benzyl-D-proline ethyl ester
CID 688176
N-Benzyl-DL-proline
CID 562952
1-(4-Fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 2774420
1-Benzylpyrrolidine-2-carboxylic acid hydrochloride
CID 24213363
1-Benzyl-L-proline hydrochloride
CID 57367734
(2R,4S)-1-benzyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 11871888
Benzyl-D-proline
CID 728722
(2-Fluorobenzyl)-L-proline
CID 40466562

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate (CID 142702505) is methyl (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1Cc1ccc(F)c(F)c1.
What is the InChIKey of methyl (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is SGOVJDZDENFTHY-SKDRFNHKSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-19-13(18)12-5-9(17)7-16(12)6-8-2-3-10(14)11(15)4-8/h2-4,9,12,17H,5-7H2,1H3/t9-,12+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 271.26 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 142702505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).