methyl (2S,4S)-1-[3-(2-acetamidophenoxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride

C23H28Cl2N2O6 — CID 86759800

IUPACmethyl (2S,4S)-1-[3-(2-acetamidophenoxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccc(Cl)cc2)CN1CC(O)COc1ccccc1NC(C)=O.Cl
InChIInChI=1S/C23H27ClN2O6.ClH/c1-15(27)25-20-5-3-4-6-22(20)31-14-17(28)12-26-13-19(11-21(26)23(29)30-2)32-18-9-7-16(24)8-10-18;/h3-10,17,19,21,28H,11-14H2,1-2H3,(H,25,27);1H/t17?,19-,21-;/m0./s1
InChIKeyRKLRCXSAIVCUAV-NIXNZQMASA-N
MW499.39 g/mol
LogP3.15
Rot. Bonds9

About methyl (2S,4S)-1-[3-(2-acetamidophenoxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride

methyl (2S,4S)-1-[3-(2-acetamidophenoxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride (PubChem CID 86759800) has the molecular formula C23H28Cl2N2O6 and a molecular weight of 499.39 g/mol. Its IUPAC name is methyl (2S,4S)-1-[3-(2-acetamidophenoxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S,4S)-1-[3-(2-acetamidophenoxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride
PubChem CID86759800
Molecular FormulaC23H28Cl2N2O6
Molecular Weight499.39 g/mol
Exact Mass498.13
IUPAC Namemethyl (2S,4S)-1-[3-(2-acetamidophenoxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccc(Cl)cc2)CN1CC(O)COc1ccccc1NC(C)=O.Cl
InChIInChI=1S/C23H27ClN2O6.ClH/c1-15(27)25-20-5-3-4-6-22(20)31-14-17(28)12-26-13-19(11-21(26)23(29)30-2)32-18-9-7-16(24)8-10-18;/h3-10,17,19,21,28H,11-14H2,1-2H3,(H,25,27);1H/t17?,19-,21-;/m0./s1
InChIKeyRKLRCXSAIVCUAV-NIXNZQMASA-N
XLogP3.15
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4S)-1-[3-(2-acetamidophenoxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 86759799
N-[2-[3-[4-(4-chlorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 10159022
N-[2-[3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-hydroxypropoxy]phenyl]acetamide;hydrochloride
CID 174457672
N-[2-[(2R)-3-[(4R)-4-(4-chlorophenoxy)-1,2-oxazolidin-2-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide
CID 69175831
N-[2-[(2S)-3-[(4S)-4-(4-chlorophenoxy)-1,2-oxazolidin-2-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide
CID 25125590
N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]-1H-pyrrole-2-carboxamide
CID 10161421
N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]pyrazine-2-carboxamide
CID 10205351
N-[2-[(2S)-3-[(4R)-4-(4-chlorophenoxy)-1,2-oxazolidin-2-yl]-2-hydroxypropoxy]-4-fluorophenyl]acetamide;2,2,2-trifluoroacetic acid
CID 25125591
N-[2-[(2S)-3-[4-[(4-chlorophenyl)methyl]-2-oxopiperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 25116230
N-[2-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 3795191
N-[2-[(2R)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide
CID 25057688
N-[2-[2-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]hydrazinyl]-2-oxoethyl]benzamide
CID 174448780

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-[3-(2-acetamidophenoxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of methyl (2S,4S)-1-[3-(2-acetamidophenoxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride (CID 86759800) is methyl (2S,4S)-1-[3-(2-acetamidophenoxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl (2S,4S)-1-[3-(2-acetamidophenoxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for methyl (2S,4S)-1-[3-(2-acetamidophenoxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride is COC(=O)[C@@H]1C[C@H](Oc2ccc(Cl)cc2)CN1CC(O)COc1ccccc1NC(C)=O.Cl.
What is the InChIKey of methyl (2S,4S)-1-[3-(2-acetamidophenoxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is RKLRCXSAIVCUAV-NIXNZQMASA-N. The full InChI is InChI=1S/C23H27ClN2O6.ClH/c1-15(27)25-20-5-3-4-6-22(20)31-14-17(28)12-26-13-19(11-21(26)23(29)30-2)32-18-9-7-16(24)8-10-18;/h3-10,17,19,21,28H,11-14H2,1-2H3,(H,25,27);1H/t17?,19-,21-;/m0./s1.
What are the key properties of methyl (2S,4S)-1-[3-(2-acetamidophenoxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride?
methyl (2S,4S)-1-[3-(2-acetamidophenoxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 499.39 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-[3-(2-acetamidophenoxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 86759800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).