2-[1-[2-[bis(4-chlorophenyl)methoxy]ethyl]pyrrolidin-3-yl]acetic acid

C21H23Cl2NO3 — CID 10476538

IUPAC2-[1-[2-[bis(4-chlorophenyl)methoxy]ethyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H23Cl2NO3/c22-18-5-1-16(2-6-18)21(17-3-7-19(23)8-4-17)27-12-11-24-10-9-15(14-24)13-20(25)26/h1-8,15,21H,9-14H2,(H,25,26)
InChIKeyDGFYLYZJBZURJS-UHFFFAOYSA-N
MW408.33 g/mol
LogP4.90
Rot. Bonds8

About 2-[1-[2-[bis(4-chlorophenyl)methoxy]ethyl]pyrrolidin-3-yl]acetic acid

2-[1-[2-[bis(4-chlorophenyl)methoxy]ethyl]pyrrolidin-3-yl]acetic acid (PubChem CID 10476538) has the molecular formula C21H23Cl2NO3 and a molecular weight of 408.33 g/mol. Its IUPAC name is 2-[1-[2-[bis(4-chlorophenyl)methoxy]ethyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[bis(4-chlorophenyl)methoxy]ethyl]pyrrolidin-3-yl]acetic acid
PubChem CID10476538
Molecular FormulaC21H23Cl2NO3
Molecular Weight408.33 g/mol
Exact Mass407.11
IUPAC Name2-[1-[2-[bis(4-chlorophenyl)methoxy]ethyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H23Cl2NO3/c22-18-5-1-16(2-6-18)21(17-3-7-19(23)8-4-17)27-12-11-24-10-9-15(14-24)13-20(25)26/h1-8,15,21H,9-14H2,(H,25,26)
InChIKeyDGFYLYZJBZURJS-UHFFFAOYSA-N
XLogP4.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylic acid
CID 10319258
2-[1-(5,5-diphenylpentyl)pyrrolidin-3-yl]acetic acid;hydrochloride
CID 70478194
bis((Z)-but-2-enedioic acid);1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-cyclohexylpiperazine
CID 6436584
8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octanoic acid
CID 67750378
1-[2-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45265060
2-[1-(2-propan-2-yloxyethyl)piperidin-3-yl]acetic acid
CID 62689073
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidine-4-carboxylic acid
CID 139851809
(Z)-but-2-enedioic acid;1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-phenylpiperazine
CID 6436567
(E)-1-[4-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 176945307
1-(2-benzhydryloxyethyl)-4-benzylpiperidine
CID 127026610
1-[2-[bis(4-chlorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine
CID 176945327
3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoic acid
CID 3046260

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[bis(4-chlorophenyl)methoxy]ethyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-[bis(4-chlorophenyl)methoxy]ethyl]pyrrolidin-3-yl]acetic acid (CID 10476538) is 2-[1-[2-[bis(4-chlorophenyl)methoxy]ethyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[bis(4-chlorophenyl)methoxy]ethyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[bis(4-chlorophenyl)methoxy]ethyl]pyrrolidin-3-yl]acetic acid is O=C(O)CC1CCN(CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[1-[2-[bis(4-chlorophenyl)methoxy]ethyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is DGFYLYZJBZURJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO3/c22-18-5-1-16(2-6-18)21(17-3-7-19(23)8-4-17)27-12-11-24-10-9-15(14-24)13-20(25)26/h1-8,15,21H,9-14H2,(H,25,26).
What are the key properties of 2-[1-[2-[bis(4-chlorophenyl)methoxy]ethyl]pyrrolidin-3-yl]acetic acid?
2-[1-[2-[bis(4-chlorophenyl)methoxy]ethyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 408.33 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[bis(4-chlorophenyl)methoxy]ethyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 10476538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).