(3aR,6S,7aR)-2-(3-aminopropanoyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid

C18H24N2O3 — CID 118765698

IUPAC(3aR,6S,7aR)-2-(3-aminopropanoyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
SMILESNCCC(=O)N1C[C@@H]2C[C@@H](c3ccccc3)CC[C@]2(C(=O)O)C1
InChIInChI=1S/C18H24N2O3/c19-9-7-16(21)20-11-15-10-14(13-4-2-1-3-5-13)6-8-18(15,12-20)17(22)23/h1-5,14-15H,6-12,19H2,(H,22,23)/t14-,15-,18-/m0/s1
InChIKeyDHFPCDVCNDEJAD-MPGHIAIKSA-N
MW316.40 g/mol
LogP1.83
Rot. Bonds4

About (3aR,6S,7aR)-2-(3-aminopropanoyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid

(3aR,6S,7aR)-2-(3-aminopropanoyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid (PubChem CID 118765698) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is (3aR,6S,7aR)-2-(3-aminopropanoyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6S,7aR)-2-(3-aminopropanoyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
PubChem CID118765698
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name(3aR,6S,7aR)-2-(3-aminopropanoyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
SMILESNCCC(=O)N1C[C@@H]2C[C@@H](c3ccccc3)CC[C@]2(C(=O)O)C1
InChIInChI=1S/C18H24N2O3/c19-9-7-16(21)20-11-15-10-14(13-4-2-1-3-5-13)6-8-18(15,12-20)17(22)23/h1-5,14-15H,6-12,19H2,(H,22,23)/t14-,15-,18-/m0/s1
InChIKeyDHFPCDVCNDEJAD-MPGHIAIKSA-N
XLogP1.83
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,6S,7aR)-6-phenyl-2-(3-pyridin-4-ylpropanoyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
CID 119064450
(3aR,6S,7aR)-2-(2-ethoxyacetyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
CID 119074565
(3aR,6S,7aR)-6-phenyl-2-[2-(triazol-1-yl)acetyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
CID 118795941
(3aR,6S,7aR)-2-(1,3-dihydroxypropan-2-yl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
CID 118793786
(3aR,6S,7aR)-2-(3-chloropyridine-4-carbonyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
CID 119058985
(3aS,6R,7aS)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
CID 164636458
(3aR,6S,7aR)-2-[(5-methyl-1H-imidazol-2-yl)methyl]-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
CID 118777298
(3aS,6aR)-2-(3-phenylsulfanylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683765
(3aR,6S,7aR)-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
CID 118764215
(3aR,7aR)-2-(3-phenoxypropanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137340689
(3aS,6aR)-2-(4-oxo-4-thiophen-2-ylbutanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682311
(3aS,6aR)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683049

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aR)-2-(3-aminopropanoyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
The IUPAC name of (3aR,6S,7aR)-2-(3-aminopropanoyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid (CID 118765698) is (3aR,6S,7aR)-2-(3-aminopropanoyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6S,7aR)-2-(3-aminopropanoyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
The canonical SMILES for (3aR,6S,7aR)-2-(3-aminopropanoyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid is NCCC(=O)N1C[C@@H]2C[C@@H](c3ccccc3)CC[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6S,7aR)-2-(3-aminopropanoyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
The InChIKey is DHFPCDVCNDEJAD-MPGHIAIKSA-N. The full InChI is InChI=1S/C18H24N2O3/c19-9-7-16(21)20-11-15-10-14(13-4-2-1-3-5-13)6-8-18(15,12-20)17(22)23/h1-5,14-15H,6-12,19H2,(H,22,23)/t14-,15-,18-/m0/s1.
What are the key properties of (3aR,6S,7aR)-2-(3-aminopropanoyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
(3aR,6S,7aR)-2-(3-aminopropanoyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid has a molecular weight of 316.40 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aR)-2-(3-aminopropanoyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid is sourced from PubChem (CID 118765698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).