1-[2-[(3aR,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]propyl]-2-phenylcyclopropane-1-carboxylate

C22H30NO2- — CID 142218291

IUPAC1-[2-[(3aR,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]propyl]-2-phenylcyclopropane-1-carboxylate
SMILESCC(CC1(C(=O)[O-])CC1c1ccccc1)N1C[C@@H]2CCCC[C@]2(C)C1
InChIInChI=1S/C22H31NO2/c1-16(23-14-18-10-6-7-11-21(18,2)15-23)12-22(20(24)25)13-19(22)17-8-4-3-5-9-17/h3-5,8-9,16,18-19H,6-7,10-15H2,1-2H3,(H,24,25)/p-1/t16?,18-,19?,21+,22?/m0/s1
InChIKeyPEOLZHGMQFNIGG-USBFEZLMSA-M
MW340.49 g/mol
LogP3.20
Rot. Bonds5

About 1-[2-[(3aR,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]propyl]-2-phenylcyclopropane-1-carboxylate

1-[2-[(3aR,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]propyl]-2-phenylcyclopropane-1-carboxylate (PubChem CID 142218291) has the molecular formula C22H30NO2- and a molecular weight of 340.49 g/mol. Its IUPAC name is 1-[2-[(3aR,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]propyl]-2-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name1-[2-[(3aR,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]propyl]-2-phenylcyclopropane-1-carboxylate
PubChem CID142218291
Molecular FormulaC22H30NO2-
Molecular Weight340.49 g/mol
Exact Mass340.23
IUPAC Name1-[2-[(3aR,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]propyl]-2-phenylcyclopropane-1-carboxylate
SMILESCC(CC1(C(=O)[O-])CC1c1ccccc1)N1C[C@@H]2CCCC[C@]2(C)C1
InChIInChI=1S/C22H31NO2/c1-16(23-14-18-10-6-7-11-21(18,2)15-23)12-22(20(24)25)13-19(22)17-8-4-3-5-9-17/h3-5,8-9,16,18-19H,6-7,10-15H2,1-2H3,(H,24,25)/p-1/t16?,18-,19?,21+,22?/m0/s1
InChIKeyPEOLZHGMQFNIGG-USBFEZLMSA-M
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[2-[(3aR,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]propyl]-2-phenylcyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3aR,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]propyl]-2-phenylcyclopropane-1-carboxylate?
The IUPAC name of 1-[2-[(3aR,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]propyl]-2-phenylcyclopropane-1-carboxylate (CID 142218291) is 1-[2-[(3aR,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]propyl]-2-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for 1-[2-[(3aR,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]propyl]-2-phenylcyclopropane-1-carboxylate?
The canonical SMILES for 1-[2-[(3aR,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]propyl]-2-phenylcyclopropane-1-carboxylate is CC(CC1(C(=O)[O-])CC1c1ccccc1)N1C[C@@H]2CCCC[C@]2(C)C1.
What is the InChIKey of 1-[2-[(3aR,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]propyl]-2-phenylcyclopropane-1-carboxylate?
The InChIKey is PEOLZHGMQFNIGG-USBFEZLMSA-M. The full InChI is InChI=1S/C22H31NO2/c1-16(23-14-18-10-6-7-11-21(18,2)15-23)12-22(20(24)25)13-19(22)17-8-4-3-5-9-17/h3-5,8-9,16,18-19H,6-7,10-15H2,1-2H3,(H,24,25)/p-1/t16?,18-,19?,21+,22?/m0/s1.
What are the key properties of 1-[2-[(3aR,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]propyl]-2-phenylcyclopropane-1-carboxylate?
1-[2-[(3aR,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]propyl]-2-phenylcyclopropane-1-carboxylate has a molecular weight of 340.49 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3aR,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]propyl]-2-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 142218291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).