dimethyl (4R)-3-[(benzylamino)methyl]-4-(iodomethyl)cyclopentane-1,1-dicarboxylate

C18H24INO4 — CID 102056475

IUPACdimethyl (4R)-3-[(benzylamino)methyl]-4-(iodomethyl)cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(CNCc2ccccc2)[C@H](CI)C1
InChIInChI=1S/C18H24INO4/c1-23-16(21)18(17(22)24-2)8-14(10-19)15(9-18)12-20-11-13-6-4-3-5-7-13/h3-7,14-15,20H,8-12H2,1-2H3/t14-,15?/m0/s1
InChIKeyRSYZSMWQTGQJFO-MLCCFXAWSA-N
MW445.30 g/mol
LogP2.57
Rot. Bonds7

About dimethyl (4R)-3-[(benzylamino)methyl]-4-(iodomethyl)cyclopentane-1,1-dicarboxylate

dimethyl (4R)-3-[(benzylamino)methyl]-4-(iodomethyl)cyclopentane-1,1-dicarboxylate (PubChem CID 102056475) has the molecular formula C18H24INO4 and a molecular weight of 445.30 g/mol. Its IUPAC name is dimethyl (4R)-3-[(benzylamino)methyl]-4-(iodomethyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4R)-3-[(benzylamino)methyl]-4-(iodomethyl)cyclopentane-1,1-dicarboxylate
PubChem CID102056475
Molecular FormulaC18H24INO4
Molecular Weight445.30 g/mol
Exact Mass445.08
IUPAC Namedimethyl (4R)-3-[(benzylamino)methyl]-4-(iodomethyl)cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(CNCc2ccccc2)[C@H](CI)C1
InChIInChI=1S/C18H24INO4/c1-23-16(21)18(17(22)24-2)8-14(10-19)15(9-18)12-20-11-13-6-4-3-5-7-13/h3-7,14-15,20H,8-12H2,1-2H3/t14-,15?/m0/s1
InChIKeyRSYZSMWQTGQJFO-MLCCFXAWSA-N
XLogP2.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (4R)-3-[(benzylamino)methyl]-4-(iodomethyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (4R)-3-[(benzylamino)methyl]-4-(iodomethyl)cyclopentane-1,1-dicarboxylate (CID 102056475) is dimethyl (4R)-3-[(benzylamino)methyl]-4-(iodomethyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (4R)-3-[(benzylamino)methyl]-4-(iodomethyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (4R)-3-[(benzylamino)methyl]-4-(iodomethyl)cyclopentane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC(CNCc2ccccc2)[C@H](CI)C1.
What is the InChIKey of dimethyl (4R)-3-[(benzylamino)methyl]-4-(iodomethyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is RSYZSMWQTGQJFO-MLCCFXAWSA-N. The full InChI is InChI=1S/C18H24INO4/c1-23-16(21)18(17(22)24-2)8-14(10-19)15(9-18)12-20-11-13-6-4-3-5-7-13/h3-7,14-15,20H,8-12H2,1-2H3/t14-,15?/m0/s1.
What are the key properties of dimethyl (4R)-3-[(benzylamino)methyl]-4-(iodomethyl)cyclopentane-1,1-dicarboxylate?
dimethyl (4R)-3-[(benzylamino)methyl]-4-(iodomethyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 445.30 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4R)-3-[(benzylamino)methyl]-4-(iodomethyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 102056475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).