2-[(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-[(2,3-difluorobenzoyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid

C21H26F2N2O4 — CID 172666458

IUPAC2-[(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-[(2,3-difluorobenzoyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid
SMILESO=C(O)CN1C[C@H]2C[C@H](OCC3CC3)[C@@H](NC(=O)c3cccc(F)c3F)C[C@H]2C1
InChIInChI=1S/C21H26F2N2O4/c22-16-3-1-2-15(20(16)23)21(28)24-17-6-13-8-25(10-19(26)27)9-14(13)7-18(17)29-11-12-4-5-12/h1-3,12-14,17-18H,4-11H2,(H,24,28)(H,26,27)/t13-,14+,17-,18-/m0/s1
InChIKeyYSURXQVSZTZFTP-DACLVMHWSA-N
MW408.45 g/mol
LogP2.28
Rot. Bonds7

About 2-[(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-[(2,3-difluorobenzoyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid

2-[(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-[(2,3-difluorobenzoyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid (PubChem CID 172666458) has the molecular formula C21H26F2N2O4 and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-[(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-[(2,3-difluorobenzoyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-[(2,3-difluorobenzoyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid
PubChem CID172666458
Molecular FormulaC21H26F2N2O4
Molecular Weight408.45 g/mol
Exact Mass408.19
IUPAC Name2-[(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-[(2,3-difluorobenzoyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid
SMILESO=C(O)CN1C[C@H]2C[C@H](OCC3CC3)[C@@H](NC(=O)c3cccc(F)c3F)C[C@H]2C1
InChIInChI=1S/C21H26F2N2O4/c22-16-3-1-2-15(20(16)23)21(28)24-17-6-13-8-25(10-19(26)27)9-14(13)7-18(17)29-11-12-4-5-12/h1-3,12-14,17-18H,4-11H2,(H,24,28)(H,26,27)/t13-,14+,17-,18-/m0/s1
InChIKeyYSURXQVSZTZFTP-DACLVMHWSA-N
XLogP2.28
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-[(2,3-difluorobenzoyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid with MolForge

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Related Compounds

N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]naphthalene-1-carboxamide;acetic acid
CID 172911117
N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[3-(4-fluorophenoxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172658099
N-[(3aS,5R,6R,7aR)-2-[(4-chloro-3-fluorophenyl)methyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172674438
2,3-difluoro-N-(2-methylcyclopropyl)benzamide
CID 62661294
2-[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxamide
CID 172658558
N-[(3aR,5S,6S,7aS)-2-(cyclobutanecarbonyl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]furan-2-carboxamide
CID 172666012
N-[(3aS,5R,6R,7aR)-2-(2-aminopyrimidin-4-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172670563
N-cyclopropyl-2,3-difluorobenzamide
CID 62648987
N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-[2-(2-oxo-1H-imidazol-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]pyridine-2-carboxamide
CID 172673943
2-[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 172671396
2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-pyridin-4-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid
CID 176500127
methyl 5-[[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]furan-2-carboxylate
CID 172661696

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-[(2,3-difluorobenzoyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid?
The IUPAC name of 2-[(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-[(2,3-difluorobenzoyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid (CID 172666458) is 2-[(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-[(2,3-difluorobenzoyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid.
What is the SMILES notation for 2-[(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-[(2,3-difluorobenzoyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid?
The canonical SMILES for 2-[(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-[(2,3-difluorobenzoyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid is O=C(O)CN1C[C@H]2C[C@H](OCC3CC3)[C@@H](NC(=O)c3cccc(F)c3F)C[C@H]2C1.
What is the InChIKey of 2-[(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-[(2,3-difluorobenzoyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid?
The InChIKey is YSURXQVSZTZFTP-DACLVMHWSA-N. The full InChI is InChI=1S/C21H26F2N2O4/c22-16-3-1-2-15(20(16)23)21(28)24-17-6-13-8-25(10-19(26)27)9-14(13)7-18(17)29-11-12-4-5-12/h1-3,12-14,17-18H,4-11H2,(H,24,28)(H,26,27)/t13-,14+,17-,18-/m0/s1.
What are the key properties of 2-[(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-[(2,3-difluorobenzoyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid?
2-[(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-[(2,3-difluorobenzoyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid has a molecular weight of 408.45 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-[(2,3-difluorobenzoyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid is sourced from PubChem (CID 172666458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).