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

C17H22ClNO2 — CID 110138461

IUPAC2-[(3aR,4R,7aS)-4-[(4-chlorophenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid
SMILESO=C(O)CN1C[C@H]2CCC[C@H](Cc3ccc(Cl)cc3)[C@H]2C1
InChIInChI=1S/C17H22ClNO2/c18-15-6-4-12(5-7-15)8-13-2-1-3-14-9-19(10-16(13)14)11-17(20)21/h4-7,13-14,16H,1-3,8-11H2,(H,20,21)/t13-,14-,16-/m1/s1
InChIKeyNHGREHYYFDVPAQ-IIAWOOMASA-N
MW307.82 g/mol
LogP3.32
Rot. Bonds4

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

2-[(3aR,4R,7aS)-4-[(4-chlorophenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid (PubChem CID 110138461) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is 2-[(3aR,4R,7aS)-4-[(4-chlorophenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(3aR,4R,7aS)-4-[(4-chlorophenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid
PubChem CID110138461
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name2-[(3aR,4R,7aS)-4-[(4-chlorophenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid
SMILESO=C(O)CN1C[C@H]2CCC[C@H](Cc3ccc(Cl)cc3)[C@H]2C1
InChIInChI=1S/C17H22ClNO2/c18-15-6-4-12(5-7-15)8-13-2-1-3-14-9-19(10-16(13)14)11-17(20)21/h4-7,13-14,16H,1-3,8-11H2,(H,20,21)/t13-,14-,16-/m1/s1
InChIKeyNHGREHYYFDVPAQ-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-[2-(4-Chlorophenyl)ethyl-(cyclopropylmethyl)amino]acetic acid
CID 100637475
2-[3-[1-(4-chlorophenyl)-3,3-dimethyl-2H-inden-1-yl]propyl-methylamino]acetic acid
CID 11440554
2-[Methyl-[3,3,3-tris(4-chlorophenyl)propyl]amino]acetic acid
CID 21019863
2-[4-[(4-Chlorophenyl)-phenylmethylidene]piperidin-1-yl]acetic acid
CID 53747838
2-[2-[(4-Chlorophenyl)methyl]-3-methylpyrrolidin-1-yl]-2-methylbutanoic acid
CID 56983890
2-[(1s,5r,6s)-6-(4-Chlorophenyl)-3-azabicyclo[3.2.0]hept-3-yl]-2-methylpropanoic acid
CID 57467463
(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-[6-(4-Chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoic acid
CID 68406355
2-[(1R,5S,6R)-6-(4-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoic acid
CID 68406357
2-[Methyl-[3,3,3-tris(4-chlorophenyl)propyl]amino]acetic acid;prop-1-ene
CID 141888559
2-[3-(4-Chlorophenyl)pyrrolidin-1-yl]propanoic acid
CID 17803116

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4R,7aS)-4-[(4-chlorophenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid?
The IUPAC name of 2-[(3aR,4R,7aS)-4-[(4-chlorophenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid (CID 110138461) is 2-[(3aR,4R,7aS)-4-[(4-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-[(4-chlorophenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid?
The canonical SMILES for 2-[(3aR,4R,7aS)-4-[(4-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](Cc3ccc(Cl)cc3)[C@H]2C1.
What is the InChIKey of 2-[(3aR,4R,7aS)-4-[(4-chlorophenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid?
The InChIKey is NHGREHYYFDVPAQ-IIAWOOMASA-N. The full InChI is InChI=1S/C17H22ClNO2/c18-15-6-4-12(5-7-15)8-13-2-1-3-14-9-19(10-16(13)14)11-17(20)21/h4-7,13-14,16H,1-3,8-11H2,(H,20,21)/t13-,14-,16-/m1/s1.
What are the key properties of 2-[(3aR,4R,7aS)-4-[(4-chlorophenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid?
2-[(3aR,4R,7aS)-4-[(4-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-[(4-chlorophenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid is sourced from PubChem (CID 110138461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).