3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-(methylamino)propanoic acid

C14H18F2N2O2 — CID 83981643

IUPAC3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-(methylamino)propanoic acid
SMILESCNC(CC1CCN(c2ccc(F)c(F)c2)C1)C(=O)O
InChIInChI=1S/C14H18F2N2O2/c1-17-13(14(19)20)6-9-4-5-18(8-9)10-2-3-11(15)12(16)7-10/h2-3,7,9,13,17H,4-6,8H2,1H3,(H,19,20)
InChIKeyBUVBSKVUJYANQQ-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.85
Rot. Bonds5

About 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-(methylamino)propanoic acid

3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-(methylamino)propanoic acid (PubChem CID 83981643) has the molecular formula C14H18F2N2O2 and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-(methylamino)propanoic acid
PubChem CID83981643
Molecular FormulaC14H18F2N2O2
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-(methylamino)propanoic acid
SMILESCNC(CC1CCN(c2ccc(F)c(F)c2)C1)C(=O)O
InChIInChI=1S/C14H18F2N2O2/c1-17-13(14(19)20)6-9-4-5-18(8-9)10-2-3-11(15)12(16)7-10/h2-3,7,9,13,17H,4-6,8H2,1H3,(H,19,20)
InChIKeyBUVBSKVUJYANQQ-UHFFFAOYSA-N
XLogP1.85
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(3-fluorophenyl)pyrrolidin-3-yl]-2-(methylamino)propanoic acid
CID 83981540
methyl 2-amino-3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate
CID 83981608
N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-(methylamino)acetamide
CID 100647189
methyl 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate
CID 83981606
2-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-(ethylamino)acetic acid
CID 83981645
(2E,4E)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]hexa-2,4-dienamide
CID 51093935
3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-2-methylbutan-2-ol
CID 138006399
methyl 3-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-methylpropanoate
CID 83981420
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 95290703
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 111180019
3-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-methylpropanamide
CID 83981421
3-[1-(3-bromophenyl)pyrrolidin-3-yl]-2-methylpropanoic acid
CID 83981669

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-(methylamino)propanoic acid?
The IUPAC name of 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-(methylamino)propanoic acid (CID 83981643) is 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-(methylamino)propanoic acid?
The canonical SMILES for 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-(methylamino)propanoic acid is CNC(CC1CCN(c2ccc(F)c(F)c2)C1)C(=O)O.
What is the InChIKey of 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-(methylamino)propanoic acid?
The InChIKey is BUVBSKVUJYANQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2/c1-17-13(14(19)20)6-9-4-5-18(8-9)10-2-3-11(15)12(16)7-10/h2-3,7,9,13,17H,4-6,8H2,1H3,(H,19,20).
What are the key properties of 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-(methylamino)propanoic acid?
3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-(methylamino)propanoic acid has a molecular weight of 284.31 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-(methylamino)propanoic acid is sourced from PubChem (CID 83981643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).