(3S,4R)-4-(iodomethyl)-3-methyl-3-(2-methylpropyl)-1-(naphthalen-2-ylmethoxy)pyrrolidin-2-one

C21H26INO2 — CID 101420300

IUPAC(3S,4R)-4-(iodomethyl)-3-methyl-3-(2-methylpropyl)-1-(naphthalen-2-ylmethoxy)pyrrolidin-2-one
SMILESCC(C)C[C@]1(C)C(=O)N(OCc2ccc3ccccc3c2)C[C@@H]1CI
InChIInChI=1S/C21H26INO2/c1-15(2)11-21(3)19(12-22)13-23(20(21)24)25-14-16-8-9-17-6-4-5-7-18(17)10-16/h4-10,15,19H,11-14H2,1-3H3/t19-,21-/m0/s1
InChIKeyIFBZXMFOTXIMLM-FPOVZHCZSA-N
MW451.35 g/mol
LogP5.22
Rot. Bonds6

About (3S,4R)-4-(iodomethyl)-3-methyl-3-(2-methylpropyl)-1-(naphthalen-2-ylmethoxy)pyrrolidin-2-one

(3S,4R)-4-(iodomethyl)-3-methyl-3-(2-methylpropyl)-1-(naphthalen-2-ylmethoxy)pyrrolidin-2-one (PubChem CID 101420300) has the molecular formula C21H26INO2 and a molecular weight of 451.35 g/mol. Its IUPAC name is (3S,4R)-4-(iodomethyl)-3-methyl-3-(2-methylpropyl)-1-(naphthalen-2-ylmethoxy)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-(iodomethyl)-3-methyl-3-(2-methylpropyl)-1-(naphthalen-2-ylmethoxy)pyrrolidin-2-one
PubChem CID101420300
Molecular FormulaC21H26INO2
Molecular Weight451.35 g/mol
Exact Mass451.10
IUPAC Name(3S,4R)-4-(iodomethyl)-3-methyl-3-(2-methylpropyl)-1-(naphthalen-2-ylmethoxy)pyrrolidin-2-one
SMILESCC(C)C[C@]1(C)C(=O)N(OCc2ccc3ccccc3c2)C[C@@H]1CI
InChIInChI=1S/C21H26INO2/c1-15(2)11-21(3)19(12-22)13-23(20(21)24)25-14-16-8-9-17-6-4-5-7-18(17)10-16/h4-10,15,19H,11-14H2,1-3H3/t19-,21-/m0/s1
InChIKeyIFBZXMFOTXIMLM-FPOVZHCZSA-N
XLogP5.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.35
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(3S,4R)-4-(iodomethyl)-3-methyl-2-oxo-1-phenylmethoxypyrrolidin-3-yl]propanoate
CID 71506539
(3R,4S)-4-(1-iodoethyl)-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one
CID 71506536
6,6-dimethyl-1-(naphthalen-2-ylmethoxy)-1,3,5-triazine-2,4-diamine
CID 44522348
naphthalen-2-ylmethyl 4-methylpentanoate
CID 135060928
methyl [4-[1-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]methyl carbonate
CID 54348888
2-(phosphorosooxymethyl)naphthalene
CID 69098049
methyl 4-[1-(naphthalen-2-ylmethoxy)piperidin-4-yl]benzoate;hydrochloride
CID 174397189
2-(3-iodobutyl)naphthalene
CID 162353144
[4-(4-methylphenyl)-3-(naphthalen-2-ylmethoxy)piperidin-1-yl] 2,2-dimethylpropanoate
CID 175233181
2-(cyclohexyloxymethyl)naphthalene
CID 10705229
methyl 8-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 71687516
methyl (4R)-8-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 95723525

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(iodomethyl)-3-methyl-3-(2-methylpropyl)-1-(naphthalen-2-ylmethoxy)pyrrolidin-2-one?
The IUPAC name of (3S,4R)-4-(iodomethyl)-3-methyl-3-(2-methylpropyl)-1-(naphthalen-2-ylmethoxy)pyrrolidin-2-one (CID 101420300) is (3S,4R)-4-(iodomethyl)-3-methyl-3-(2-methylpropyl)-1-(naphthalen-2-ylmethoxy)pyrrolidin-2-one.
What is the SMILES notation for (3S,4R)-4-(iodomethyl)-3-methyl-3-(2-methylpropyl)-1-(naphthalen-2-ylmethoxy)pyrrolidin-2-one?
The canonical SMILES for (3S,4R)-4-(iodomethyl)-3-methyl-3-(2-methylpropyl)-1-(naphthalen-2-ylmethoxy)pyrrolidin-2-one is CC(C)C[C@]1(C)C(=O)N(OCc2ccc3ccccc3c2)C[C@@H]1CI.
What is the InChIKey of (3S,4R)-4-(iodomethyl)-3-methyl-3-(2-methylpropyl)-1-(naphthalen-2-ylmethoxy)pyrrolidin-2-one?
The InChIKey is IFBZXMFOTXIMLM-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H26INO2/c1-15(2)11-21(3)19(12-22)13-23(20(21)24)25-14-16-8-9-17-6-4-5-7-18(17)10-16/h4-10,15,19H,11-14H2,1-3H3/t19-,21-/m0/s1.
What are the key properties of (3S,4R)-4-(iodomethyl)-3-methyl-3-(2-methylpropyl)-1-(naphthalen-2-ylmethoxy)pyrrolidin-2-one?
(3S,4R)-4-(iodomethyl)-3-methyl-3-(2-methylpropyl)-1-(naphthalen-2-ylmethoxy)pyrrolidin-2-one has a molecular weight of 451.35 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(iodomethyl)-3-methyl-3-(2-methylpropyl)-1-(naphthalen-2-ylmethoxy)pyrrolidin-2-one is sourced from PubChem (CID 101420300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).