2-[(3aR,4R,7aS)-4-[(3-chlorophenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid

C17H22ClNO2 — CID 110138460

IUPAC2-[(3aR,4R,7aS)-4-[(3-chlorophenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid
SMILESO=C(O)CN1C[C@H]2CCC[C@H](Cc3cccc(Cl)c3)[C@H]2C1
InChIInChI=1S/C17H22ClNO2/c18-15-6-1-3-12(8-15)7-13-4-2-5-14-9-19(10-16(13)14)11-17(20)21/h1,3,6,8,13-14,16H,2,4-5,7,9-11H2,(H,20,21)/t13-,14-,16-/m1/s1
InChIKeyUCHZYXKHOPOIBP-IIAWOOMASA-N
MW307.82 g/mol
LogP3.32
Rot. Bonds4

About 2-[(3aR,4R,7aS)-4-[(3-chlorophenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid

2-[(3aR,4R,7aS)-4-[(3-chlorophenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid (PubChem CID 110138460) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is 2-[(3aR,4R,7aS)-4-[(3-chlorophenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(3aR,4R,7aS)-4-[(3-chlorophenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid
PubChem CID110138460
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name2-[(3aR,4R,7aS)-4-[(3-chlorophenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid
SMILESO=C(O)CN1C[C@H]2CCC[C@H](Cc3cccc(Cl)c3)[C@H]2C1
InChIInChI=1S/C17H22ClNO2/c18-15-6-1-3-12(8-15)7-13-4-2-5-14-9-19(10-16(13)14)11-17(20)21/h1,3,6,8,13-14,16H,2,4-5,7,9-11H2,(H,20,21)/t13-,14-,16-/m1/s1
InChIKeyUCHZYXKHOPOIBP-IIAWOOMASA-N
XLogP3.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[3-(3-chloro-5-fluorophenyl)-4-[(2S)-1-methylpyrrolidin-2-yl]butyl]-methylamino]acetic acid
CID 179073258
(3aS,4S,7aR)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;oxalic acid
CID 67618425
(3aS,4R,7aR)-4-(2-chlorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid
CID 67619396
2-[4-(2-Chlorophenyl)piperidin-1-yl]acetic acid
CID 82131899
2-[4-(3-Chlorophenyl)piperidin-1-yl]acetic acid
CID 82131900
2-[4-(4-Chlorophenyl)piperidin-1-yl]acetic acid
CID 82131901
2-(5-Chloro-1,3-dihydroisoindol-2-yl)acetic acid
CID 82164066
2-[3-(4-Chlorophenyl)pyrrolidin-1-yl]acetic acid
CID 83542255
2-[(3aR,4R,7aS)-4-[(4-chlorophenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid
CID 110138461
2-[2-(3-Chlorophenyl)propyl-methylamino]acetic acid
CID 122035455
2-[2-(3-Chlorophenyl)ethyl-propylamino]acetic acid
CID 122040052
2-[2-(3-Chlorophenyl)propyl-propylamino]acetic acid
CID 122040162

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4R,7aS)-4-[(3-chlorophenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid?
The IUPAC name of 2-[(3aR,4R,7aS)-4-[(3-chlorophenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid (CID 110138460) is 2-[(3aR,4R,7aS)-4-[(3-chlorophenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid.
What is the SMILES notation for 2-[(3aR,4R,7aS)-4-[(3-chlorophenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid?
The canonical SMILES for 2-[(3aR,4R,7aS)-4-[(3-chlorophenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid is O=C(O)CN1C[C@H]2CCC[C@H](Cc3cccc(Cl)c3)[C@H]2C1.
What is the InChIKey of 2-[(3aR,4R,7aS)-4-[(3-chlorophenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid?
The InChIKey is UCHZYXKHOPOIBP-IIAWOOMASA-N. The full InChI is InChI=1S/C17H22ClNO2/c18-15-6-1-3-12(8-15)7-13-4-2-5-14-9-19(10-16(13)14)11-17(20)21/h1,3,6,8,13-14,16H,2,4-5,7,9-11H2,(H,20,21)/t13-,14-,16-/m1/s1.
What are the key properties of 2-[(3aR,4R,7aS)-4-[(3-chlorophenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid?
2-[(3aR,4R,7aS)-4-[(3-chlorophenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid has a molecular weight of 307.82 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4R,7aS)-4-[(3-chlorophenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid is sourced from PubChem (CID 110138460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).