4-[[(3aS,6aR)-2-[(3,5-dichlorophenyl)methoxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-2-hydroxybenzoic acid

C22H21Cl2NO6 — CID 118270600

IUPAC4-[[(3aS,6aR)-2-[(3,5-dichlorophenyl)methoxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(OC2C[C@@H]3CN(C(=O)OCc4cc(Cl)cc(Cl)c4)C[C@@H]3C2)cc1O
InChIInChI=1S/C22H21Cl2NO6/c23-15-3-12(4-16(24)7-15)11-30-22(29)25-9-13-5-18(6-14(13)10-25)31-17-1-2-19(21(27)28)20(26)8-17/h1-4,7-8,13-14,18,26H,5-6,9-11H2,(H,27,28)/t13-,14+,18?
InChIKeyYYFKCCPQWIXBKE-UUVAVEHKSA-N
MW466.32 g/mol
LogP4.82
Rot. Bonds5

About 4-[[(3aS,6aR)-2-[(3,5-dichlorophenyl)methoxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-2-hydroxybenzoic acid

4-[[(3aS,6aR)-2-[(3,5-dichlorophenyl)methoxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-2-hydroxybenzoic acid (PubChem CID 118270600) has the molecular formula C22H21Cl2NO6 and a molecular weight of 466.32 g/mol. Its IUPAC name is 4-[[(3aS,6aR)-2-[(3,5-dichlorophenyl)methoxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[(3aS,6aR)-2-[(3,5-dichlorophenyl)methoxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-2-hydroxybenzoic acid
PubChem CID118270600
Molecular FormulaC22H21Cl2NO6
Molecular Weight466.32 g/mol
Exact Mass465.07
IUPAC Name4-[[(3aS,6aR)-2-[(3,5-dichlorophenyl)methoxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(OC2C[C@@H]3CN(C(=O)OCc4cc(Cl)cc(Cl)c4)C[C@@H]3C2)cc1O
InChIInChI=1S/C22H21Cl2NO6/c23-15-3-12(4-16(24)7-15)11-30-22(29)25-9-13-5-18(6-14(13)10-25)31-17-1-2-19(21(27)28)20(26)8-17/h1-4,7-8,13-14,18,26H,5-6,9-11H2,(H,27,28)/t13-,14+,18?
InChIKeyYYFKCCPQWIXBKE-UUVAVEHKSA-N
XLogP4.82
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.32
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[(3aS,6aR)-2-[(3,5-dichlorophenyl)methoxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-2-hydroxybenzoic acid with MolForge

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Related Compounds

(3,5-dichlorophenyl)methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 139450396
(3,5-dichlorophenyl)methyl (3aR,6aS)-2-(4-hydroxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 86298903
(3,5-dichlorophenyl)methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
CID 155231497
(3,5-dichlorophenyl)methyl 3-(methylamino)azetidine-1-carboxylate
CID 155931886
(3,5-dichlorophenyl)methyl (3aS,6aS)-2-(5-sulfamoylthiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 146190578
(3,5-dichlorophenyl)methyl 4-[4-(1H-imidazol-5-yl)phenoxy]piperidine-1-carboxylate
CID 167527990
(3,5-dichlorophenyl)methyl 4-aminopiperidine-1-carboxylate;hydrochloride
CID 86722638
(3,5-dichlorophenyl)methyl (3R)-3-(methylamino)pyrrolidine-1-carboxylate
CID 155931753
(3,5-dichlorophenyl)methyl (3aS,6aR)-2-(1H-indazol-5-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 118271085
(3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 118270481
4-[2-[(3aS,6aR)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol;2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;benzyl (3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-bromo-1-(4-hydroxyphenyl)ethanone;methane
CID 161329045
(3,5-dichlorophenyl)methyl (3aR,7aR)-2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 178185064

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,6aR)-2-[(3,5-dichlorophenyl)methoxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[(3aS,6aR)-2-[(3,5-dichlorophenyl)methoxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-2-hydroxybenzoic acid (CID 118270600) is 4-[[(3aS,6aR)-2-[(3,5-dichlorophenyl)methoxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[(3aS,6aR)-2-[(3,5-dichlorophenyl)methoxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[(3aS,6aR)-2-[(3,5-dichlorophenyl)methoxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-2-hydroxybenzoic acid is O=C(O)c1ccc(OC2C[C@@H]3CN(C(=O)OCc4cc(Cl)cc(Cl)c4)C[C@@H]3C2)cc1O.
What is the InChIKey of 4-[[(3aS,6aR)-2-[(3,5-dichlorophenyl)methoxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-2-hydroxybenzoic acid?
The InChIKey is YYFKCCPQWIXBKE-UUVAVEHKSA-N. The full InChI is InChI=1S/C22H21Cl2NO6/c23-15-3-12(4-16(24)7-15)11-30-22(29)25-9-13-5-18(6-14(13)10-25)31-17-1-2-19(21(27)28)20(26)8-17/h1-4,7-8,13-14,18,26H,5-6,9-11H2,(H,27,28)/t13-,14+,18?.
What are the key properties of 4-[[(3aS,6aR)-2-[(3,5-dichlorophenyl)methoxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-2-hydroxybenzoic acid?
4-[[(3aS,6aR)-2-[(3,5-dichlorophenyl)methoxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-2-hydroxybenzoic acid has a molecular weight of 466.32 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,6aR)-2-[(3,5-dichlorophenyl)methoxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-2-hydroxybenzoic acid is sourced from PubChem (CID 118270600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).