2-[1-[(2,3,6-trichlorophenyl)methyl]pyrrolidin-2-yl]acetic acid

C13H14Cl3NO2 — CID 82183336

IUPAC2-[1-[(2,3,6-trichlorophenyl)methyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1Cc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C13H14Cl3NO2/c14-10-3-4-11(15)13(16)9(10)7-17-5-1-2-8(17)6-12(18)19/h3-4,8H,1-2,5-7H2,(H,18,19)
InChIKeyDWKBXZQMFFSOCL-UHFFFAOYSA-N
MW322.62 g/mol
LogP4.09
Rot. Bonds4

About 2-[1-[(2,3,6-trichlorophenyl)methyl]pyrrolidin-2-yl]acetic acid

2-[1-[(2,3,6-trichlorophenyl)methyl]pyrrolidin-2-yl]acetic acid (PubChem CID 82183336) has the molecular formula C13H14Cl3NO2 and a molecular weight of 322.62 g/mol. Its IUPAC name is 2-[1-[(2,3,6-trichlorophenyl)methyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2,3,6-trichlorophenyl)methyl]pyrrolidin-2-yl]acetic acid
PubChem CID82183336
Molecular FormulaC13H14Cl3NO2
Molecular Weight322.62 g/mol
Exact Mass321.01
IUPAC Name2-[1-[(2,3,6-trichlorophenyl)methyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1Cc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C13H14Cl3NO2/c14-10-3-4-11(15)13(16)9(10)7-17-5-1-2-8(17)6-12(18)19/h3-4,8H,1-2,5-7H2,(H,18,19)
InChIKeyDWKBXZQMFFSOCL-UHFFFAOYSA-N
XLogP4.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.62
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(2-chloro-6-nitrophenyl)methyl]piperidin-2-yl]acetic acid
CID 63747020
2-[1-[(4-chlorophenyl)methyl]piperidin-2-yl]acetic acid
CID 54899444
2-[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 61370725
2-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 114866950
2-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-2-yl]acetic acid
CID 83240966
2-[1-[(5-bromofuran-2-yl)methyl]pyrrolidin-2-yl]acetic acid
CID 61372306
2-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]acetic acid
CID 54899816
2-[1-[(4,5-dibromofuran-2-yl)methyl]pyrrolidin-2-yl]acetic acid
CID 65067715
2-[1-[(5-chloro-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]acetic acid
CID 107125720
1-[(2,3,6-trichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 82183313
2-[1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 61371710
2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid
CID 61372500

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,3,6-trichlorophenyl)methyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[(2,3,6-trichlorophenyl)methyl]pyrrolidin-2-yl]acetic acid (CID 82183336) is 2-[1-[(2,3,6-trichlorophenyl)methyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2,3,6-trichlorophenyl)methyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[(2,3,6-trichlorophenyl)methyl]pyrrolidin-2-yl]acetic acid is O=C(O)CC1CCCN1Cc1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 2-[1-[(2,3,6-trichlorophenyl)methyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is DWKBXZQMFFSOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl3NO2/c14-10-3-4-11(15)13(16)9(10)7-17-5-1-2-8(17)6-12(18)19/h3-4,8H,1-2,5-7H2,(H,18,19).
What are the key properties of 2-[1-[(2,3,6-trichlorophenyl)methyl]pyrrolidin-2-yl]acetic acid?
2-[1-[(2,3,6-trichlorophenyl)methyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 322.62 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,3,6-trichlorophenyl)methyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 82183336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).