2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetic acid

C13H17NO2 — CID 115031443

IUPAC2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CC2CCNC2)cc1
InChIInChI=1S/C13H17NO2/c15-13(16)8-11-3-1-10(2-4-11)7-12-5-6-14-9-12/h1-4,12,14H,5-9H2,(H,15,16)
InChIKeyDIJBUJWJMDHSEJ-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.47
Rot. Bonds4

About 2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetic acid

2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetic acid (PubChem CID 115031443) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetic acid
PubChem CID115031443
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CC2CCNC2)cc1
InChIInChI=1S/C13H17NO2/c15-13(16)8-11-3-1-10(2-4-11)7-12-5-6-14-9-12/h1-4,12,14H,5-9H2,(H,15,16)
InChIKeyDIJBUJWJMDHSEJ-UHFFFAOYSA-N
XLogP1.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-[(4-fluorophenyl)methyl]pyrrolidine
CID 86309434
3-[[4-(fluoromethyl)phenyl]methyl]pyrrolidine
CID 84665010
4-(pyrrolidin-3-ylmethyl)benzaldehyde
CID 105443694
2,5-bis(pyrrolidin-3-ylmethyl)benzamide
CID 152557233
[4-(azepan-3-ylmethyl)phenyl]methanol
CID 104680736
methyl 2-[4-(piperidin-4-ylmethyl)phenyl]acetate
CID 118703296
tert-butyl 3-[4-(pyrrolidin-3-ylmethyl)phenyl]propanoate
CID 159970777
3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine;hydrochloride
CID 131868892
4-chloro-N-[4-[[(3R)-pyrrolidin-3-yl]methyl]phenyl]benzamide
CID 124566275
tert-butyl N-[[4-(pyrrolidin-3-ylmethyl)phenyl]methyl]carbamate
CID 138463428
3-[[4-(2,2-difluoropropyl)phenyl]methyl]pyrrolidine
CID 84799771
1-(4-hydroxyphenyl)-4-pyrrolidin-3-ylbutan-2-one
CID 116606055

Frequently Asked Questions

What is the IUPAC name of 2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetic acid (CID 115031443) is 2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetic acid is O=C(O)Cc1ccc(CC2CCNC2)cc1.
What is the InChIKey of 2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetic acid?
The InChIKey is DIJBUJWJMDHSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c15-13(16)8-11-3-1-10(2-4-11)7-12-5-6-14-9-12/h1-4,12,14H,5-9H2,(H,15,16).
What are the key properties of 2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetic acid?
2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetic acid has a molecular weight of 219.28 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetic acid is sourced from PubChem (CID 115031443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).