[(3R)-3-[[4-[(4-chlorophenyl)methoxy]phenoxy]methyl]pyrrolidin-2-yl] 2,2-dimethylpropanoate

C23H28ClNO4 — CID 174553260

IUPAC[(3R)-3-[[4-[(4-chlorophenyl)methoxy]phenoxy]methyl]pyrrolidin-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1NCC[C@@H]1COc1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H28ClNO4/c1-23(2,3)22(26)29-21-17(12-13-25-21)15-28-20-10-8-19(9-11-20)27-14-16-4-6-18(24)7-5-16/h4-11,17,21,25H,12-15H2,1-3H3/t17-,21?/m1/s1
InChIKeyBKGBXJSDRPETFD-OQHSHRKDSA-N
MW417.93 g/mol
LogP4.82
Rot. Bonds7

About [(3R)-3-[[4-[(4-chlorophenyl)methoxy]phenoxy]methyl]pyrrolidin-2-yl] 2,2-dimethylpropanoate

[(3R)-3-[[4-[(4-chlorophenyl)methoxy]phenoxy]methyl]pyrrolidin-2-yl] 2,2-dimethylpropanoate (PubChem CID 174553260) has the molecular formula C23H28ClNO4 and a molecular weight of 417.93 g/mol. Its IUPAC name is [(3R)-3-[[4-[(4-chlorophenyl)methoxy]phenoxy]methyl]pyrrolidin-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R)-3-[[4-[(4-chlorophenyl)methoxy]phenoxy]methyl]pyrrolidin-2-yl] 2,2-dimethylpropanoate
PubChem CID174553260
Molecular FormulaC23H28ClNO4
Molecular Weight417.93 g/mol
Exact Mass417.17
IUPAC Name[(3R)-3-[[4-[(4-chlorophenyl)methoxy]phenoxy]methyl]pyrrolidin-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1NCC[C@@H]1COc1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H28ClNO4/c1-23(2,3)22(26)29-21-17(12-13-25-21)15-28-20-10-8-19(9-11-20)27-14-16-4-6-18(24)7-5-16/h4-11,17,21,25H,12-15H2,1-3H3/t17-,21?/m1/s1
InChIKeyBKGBXJSDRPETFD-OQHSHRKDSA-N
XLogP4.82
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.93
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R)-3-[[4-[(4-chlorophenyl)methoxy]phenoxy]methyl]pyrrolidin-2-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

2-[(4-chlorophenoxy)methyl]pyrrolidine-3-carboxylic acid
CID 82363503
[4-[(4-chlorophenyl)methoxy]phenyl]-cyclopropylmethanone
CID 6482541
1-[4-[(4-chlorophenyl)methoxy]phenyl]propan-2-one
CID 13065274
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 176799707
N-[4-[(4-chlorophenyl)methoxy]phenyl]-1-methyl-2-(trifluoromethyl)cyclopropane-1-carboxamide
CID 70611798
[4-[(4-chlorophenyl)methoxy]phenyl] hydrogen carbonate
CID 146594775
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
4-[(4-chlorophenoxy)methyl]-N-cyclopentylbenzamide
CID 9214566
N'-tert-butyl-N-[4-[(4-chlorophenyl)methoxy]phenyl]oxamide
CID 108986374
2-[4-[(4-chlorophenyl)methoxy]anilino]-N-cyclopropylacetamide
CID 108992910
(4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8872254
[4-(piperidin-4-ylmethoxy)phenyl] 2,2-dimethylpropanoate
CID 175326485

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[4-[(4-chlorophenyl)methoxy]phenoxy]methyl]pyrrolidin-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3R)-3-[[4-[(4-chlorophenyl)methoxy]phenoxy]methyl]pyrrolidin-2-yl] 2,2-dimethylpropanoate (CID 174553260) is [(3R)-3-[[4-[(4-chlorophenyl)methoxy]phenoxy]methyl]pyrrolidin-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R)-3-[[4-[(4-chlorophenyl)methoxy]phenoxy]methyl]pyrrolidin-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3R)-3-[[4-[(4-chlorophenyl)methoxy]phenoxy]methyl]pyrrolidin-2-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1NCC[C@@H]1COc1ccc(OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of [(3R)-3-[[4-[(4-chlorophenyl)methoxy]phenoxy]methyl]pyrrolidin-2-yl] 2,2-dimethylpropanoate?
The InChIKey is BKGBXJSDRPETFD-OQHSHRKDSA-N. The full InChI is InChI=1S/C23H28ClNO4/c1-23(2,3)22(26)29-21-17(12-13-25-21)15-28-20-10-8-19(9-11-20)27-14-16-4-6-18(24)7-5-16/h4-11,17,21,25H,12-15H2,1-3H3/t17-,21?/m1/s1.
What are the key properties of [(3R)-3-[[4-[(4-chlorophenyl)methoxy]phenoxy]methyl]pyrrolidin-2-yl] 2,2-dimethylpropanoate?
[(3R)-3-[[4-[(4-chlorophenyl)methoxy]phenoxy]methyl]pyrrolidin-2-yl] 2,2-dimethylpropanoate has a molecular weight of 417.93 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[4-[(4-chlorophenyl)methoxy]phenoxy]methyl]pyrrolidin-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174553260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).