(3S,4S)-4-(iodomethyl)-3-(2-methylpropyl)-1-phenylmethoxypyrrolidin-2-one

C16H22INO2 — CID 101420301

IUPAC(3S,4S)-4-(iodomethyl)-3-(2-methylpropyl)-1-phenylmethoxypyrrolidin-2-one
SMILESCC(C)C[C@@H]1C(=O)N(OCc2ccccc2)C[C@H]1CI
InChIInChI=1S/C16H22INO2/c1-12(2)8-15-14(9-17)10-18(16(15)19)20-11-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyHDMWXBMROWRDRX-CABCVRRESA-N
MW387.26 g/mol
LogP3.67
Rot. Bonds6

About (3S,4S)-4-(iodomethyl)-3-(2-methylpropyl)-1-phenylmethoxypyrrolidin-2-one

(3S,4S)-4-(iodomethyl)-3-(2-methylpropyl)-1-phenylmethoxypyrrolidin-2-one (PubChem CID 101420301) has the molecular formula C16H22INO2 and a molecular weight of 387.26 g/mol. Its IUPAC name is (3S,4S)-4-(iodomethyl)-3-(2-methylpropyl)-1-phenylmethoxypyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S)-4-(iodomethyl)-3-(2-methylpropyl)-1-phenylmethoxypyrrolidin-2-one
PubChem CID101420301
Molecular FormulaC16H22INO2
Molecular Weight387.26 g/mol
Exact Mass387.07
IUPAC Name(3S,4S)-4-(iodomethyl)-3-(2-methylpropyl)-1-phenylmethoxypyrrolidin-2-one
SMILESCC(C)C[C@@H]1C(=O)N(OCc2ccccc2)C[C@H]1CI
InChIInChI=1S/C16H22INO2/c1-12(2)8-15-14(9-17)10-18(16(15)19)20-11-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyHDMWXBMROWRDRX-CABCVRRESA-N
XLogP3.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 53.67
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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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(iodomethyl)-3-(2-methylpropyl)-1-phenylmethoxypyrrolidin-2-one?
The IUPAC name of (3S,4S)-4-(iodomethyl)-3-(2-methylpropyl)-1-phenylmethoxypyrrolidin-2-one (CID 101420301) is (3S,4S)-4-(iodomethyl)-3-(2-methylpropyl)-1-phenylmethoxypyrrolidin-2-one.
What is the SMILES notation for (3S,4S)-4-(iodomethyl)-3-(2-methylpropyl)-1-phenylmethoxypyrrolidin-2-one?
The canonical SMILES for (3S,4S)-4-(iodomethyl)-3-(2-methylpropyl)-1-phenylmethoxypyrrolidin-2-one is CC(C)C[C@@H]1C(=O)N(OCc2ccccc2)C[C@H]1CI.
What is the InChIKey of (3S,4S)-4-(iodomethyl)-3-(2-methylpropyl)-1-phenylmethoxypyrrolidin-2-one?
The InChIKey is HDMWXBMROWRDRX-CABCVRRESA-N. The full InChI is InChI=1S/C16H22INO2/c1-12(2)8-15-14(9-17)10-18(16(15)19)20-11-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (3S,4S)-4-(iodomethyl)-3-(2-methylpropyl)-1-phenylmethoxypyrrolidin-2-one?
(3S,4S)-4-(iodomethyl)-3-(2-methylpropyl)-1-phenylmethoxypyrrolidin-2-one has a molecular weight of 387.26 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(iodomethyl)-3-(2-methylpropyl)-1-phenylmethoxypyrrolidin-2-one is sourced from PubChem (CID 101420301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).