4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride

C21H25Cl2NO4 — CID 44818987

IUPAC4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride
SMILESCl.O=C(O)CCCN1CCC[C@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClNO4.ClH/c22-16-5-7-19(8-6-16)27-20-11-9-18(10-12-20)26-15-17-3-1-13-23(17)14-2-4-21(24)25;/h5-12,17H,1-4,13-15H2,(H,24,25);1H/t17-;/m0./s1
InChIKeyUCPVOTSNNAVKNE-LMOVPXPDSA-N
MW426.34 g/mol
LogP5.26
Rot. Bonds9

About 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride

4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride (PubChem CID 44818987) has the molecular formula C21H25Cl2NO4 and a molecular weight of 426.34 g/mol. Its IUPAC name is 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride
PubChem CID44818987
Molecular FormulaC21H25Cl2NO4
Molecular Weight426.34 g/mol
Exact Mass425.12
IUPAC Name4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride
SMILESCl.O=C(O)CCCN1CCC[C@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClNO4.ClH/c22-16-5-7-19(8-6-16)27-20-11-9-18(10-12-20)26-15-17-3-1-13-23(17)14-2-4-21(24)25;/h5-12,17H,1-4,13-15H2,(H,24,25);1H/t17-;/m0./s1
InChIKeyUCPVOTSNNAVKNE-LMOVPXPDSA-N
XLogP5.26
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.34
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid
CID 68998465
4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid
CID 71738348
methyl 4-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoate
CID 68999256
4-[2-[[4-[4-(1,1-difluoroethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
CID 143435339
sodium;hydride;4-[(2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
CID 162316515
4-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid
CID 42641719
4-[(2R)-2-[[4-[4-(1,3-oxazol-5-yl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
CID 59752996
methyl 3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoate
CID 69048046
methyl 4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoate
CID 68999316
4-[(2R)-2-[[4-(3-chloroindazol-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
CID 58900126
4-[2-[[4-[[4-(furan-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride
CID 69000548
tert-butyl 2-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]acetate
CID 68999684

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride?
The IUPAC name of 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride (CID 44818987) is 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride.
What is the SMILES notation for 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride?
The canonical SMILES for 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride is Cl.O=C(O)CCCN1CCC[C@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride?
The InChIKey is UCPVOTSNNAVKNE-LMOVPXPDSA-N. The full InChI is InChI=1S/C21H24ClNO4.ClH/c22-16-5-7-19(8-6-16)27-20-11-9-18(10-12-20)26-15-17-3-1-13-23(17)14-2-4-21(24)25;/h5-12,17H,1-4,13-15H2,(H,24,25);1H/t17-;/m0./s1.
What are the key properties of 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride?
4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride has a molecular weight of 426.34 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride is sourced from PubChem (CID 44818987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).