2-[1-[4-[(3,4-difluorophenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid

C19H19F2NO2 — CID 51348011

IUPAC2-[1-[4-[(3,4-difluorophenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1c1ccc(Cc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C19H19F2NO2/c20-17-8-5-14(11-18(17)21)10-13-3-6-15(7-4-13)22-9-1-2-16(22)12-19(23)24/h3-8,11,16H,1-2,9-10,12H2,(H,23,24)
InChIKeyVCGJBZBTLYDUHI-UHFFFAOYSA-N
MW331.36 g/mol
LogP4.00
Rot. Bonds5

About 2-[1-[4-[(3,4-difluorophenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid

2-[1-[4-[(3,4-difluorophenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid (PubChem CID 51348011) has the molecular formula C19H19F2NO2 and a molecular weight of 331.36 g/mol. Its IUPAC name is 2-[1-[4-[(3,4-difluorophenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[(3,4-difluorophenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid
PubChem CID51348011
Molecular FormulaC19H19F2NO2
Molecular Weight331.36 g/mol
Exact Mass331.14
IUPAC Name2-[1-[4-[(3,4-difluorophenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1c1ccc(Cc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C19H19F2NO2/c20-17-8-5-14(11-18(17)21)10-13-3-6-15(7-4-13)22-9-1-2-16(22)12-19(23)24/h3-8,11,16H,1-2,9-10,12H2,(H,23,24)
InChIKeyVCGJBZBTLYDUHI-UHFFFAOYSA-N
XLogP4.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[1-[4-(naphthalen-2-ylmethyl)phenyl]pyrrolidin-2-yl]acetic acid
CID 51348596
2-[(2S)-1-[4-[(4-chlorophenyl)methyl]phenyl]pyrrolidin-2-yl]acetamide
CID 163906942
2-[1-(4-hydroxyphenyl)pyrrolidin-2-yl]acetic acid
CID 67085852
2-[1-[4-[(2-fluoro-5-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 51347255
2-[1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]acetic acid
CID 117028588
2-[1-(4-methylphenyl)piperidin-2-yl]acetic acid
CID 117027896
2-[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370456
2-[(2R)-1-[4-(2-benzylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid
CID 58218592
2-[1-(1,3-benzodioxol-5-yl)pyrrolidin-2-yl]acetic acid
CID 82383161
2-[1-[4-(2-methylbenzoyl)phenyl]pyrrolidin-2-yl]acetic acid
CID 67085733
2-[(2S)-1-[4-[3-(2-fluoro-5-methylphenyl)phenoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 58218614
2-[(2S)-1-[4-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 58218656

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(3,4-difluorophenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[4-[(3,4-difluorophenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid (CID 51348011) is 2-[1-[4-[(3,4-difluorophenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[(3,4-difluorophenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[(3,4-difluorophenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid is O=C(O)CC1CCCN1c1ccc(Cc2ccc(F)c(F)c2)cc1.
What is the InChIKey of 2-[1-[4-[(3,4-difluorophenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is VCGJBZBTLYDUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO2/c20-17-8-5-14(11-18(17)21)10-13-3-6-15(7-4-13)22-9-1-2-16(22)12-19(23)24/h3-8,11,16H,1-2,9-10,12H2,(H,23,24).
What are the key properties of 2-[1-[4-[(3,4-difluorophenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid?
2-[1-[4-[(3,4-difluorophenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 331.36 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(3,4-difluorophenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 51348011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).