methyl 2-amino-3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate

C14H18F2N2O2 — CID 83981608

IUPACmethyl 2-amino-3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate
SMILESCOC(=O)C(N)CC1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C14H18F2N2O2/c1-20-14(19)13(17)6-9-4-5-18(8-9)10-2-3-11(15)12(16)7-10/h2-3,7,9,13H,4-6,8,17H2,1H3
InChIKeyQGGLOJXVAMGSKJ-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.68
Rot. Bonds4

About methyl 2-amino-3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate

methyl 2-amino-3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate (PubChem CID 83981608) has the molecular formula C14H18F2N2O2 and a molecular weight of 284.31 g/mol. Its IUPAC name is methyl 2-amino-3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate
PubChem CID83981608
Molecular FormulaC14H18F2N2O2
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Namemethyl 2-amino-3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate
SMILESCOC(=O)C(N)CC1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C14H18F2N2O2/c1-20-14(19)13(17)6-9-4-5-18(8-9)10-2-3-11(15)12(16)7-10/h2-3,7,9,13H,4-6,8,17H2,1H3
InChIKeyQGGLOJXVAMGSKJ-UHFFFAOYSA-N
XLogP1.68
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-(methylamino)propanoic acid
CID 83981643
methyl 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate
CID 83981606
methyl 3-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-methylpropanoate
CID 83981420
methyl 3-[1-(3-fluorophenyl)pyrrolidin-3-yl]-2-methylpropanoate
CID 83981517
1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3R)-3-methoxybutan-2-yl]urea
CID 99858165
N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-(methylamino)acetamide
CID 100647189
(2E,4E)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]hexa-2,4-dienamide
CID 51093935
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 51126349
3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-2-methylbutan-2-ol
CID 138006399
methyl 2-amino-3-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]propanoate
CID 83986142
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 95290703
ethane;methyl 1-(3,4-difluorophenyl)piperidine-4-carboxylate
CID 144968521

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate?
The IUPAC name of methyl 2-amino-3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate (CID 83981608) is methyl 2-amino-3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate?
The canonical SMILES for methyl 2-amino-3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate is COC(=O)C(N)CC1CCN(c2ccc(F)c(F)c2)C1.
What is the InChIKey of methyl 2-amino-3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate?
The InChIKey is QGGLOJXVAMGSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2/c1-20-14(19)13(17)6-9-4-5-18(8-9)10-2-3-11(15)12(16)7-10/h2-3,7,9,13H,4-6,8,17H2,1H3.
What are the key properties of methyl 2-amino-3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate?
methyl 2-amino-3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate has a molecular weight of 284.31 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate is sourced from PubChem (CID 83981608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).