(3S,4S)-4-(iodomethyl)-1-phenylmethoxy-3-propan-2-ylpyrrolidin-2-one

C15H20INO2 — CID 102151400

IUPAC(3S,4S)-4-(iodomethyl)-1-phenylmethoxy-3-propan-2-ylpyrrolidin-2-one
SMILESCC(C)[C@@H]1C(=O)N(OCc2ccccc2)C[C@H]1CI
InChIInChI=1S/C15H20INO2/c1-11(2)14-13(8-16)9-17(15(14)18)19-10-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyTTYFCYNBKNTYAH-KGLIPLIRSA-N
MW373.23 g/mol
LogP3.28
Rot. Bonds5

About (3S,4S)-4-(iodomethyl)-1-phenylmethoxy-3-propan-2-ylpyrrolidin-2-one

(3S,4S)-4-(iodomethyl)-1-phenylmethoxy-3-propan-2-ylpyrrolidin-2-one (PubChem CID 102151400) has the molecular formula C15H20INO2 and a molecular weight of 373.23 g/mol. Its IUPAC name is (3S,4S)-4-(iodomethyl)-1-phenylmethoxy-3-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S)-4-(iodomethyl)-1-phenylmethoxy-3-propan-2-ylpyrrolidin-2-one
PubChem CID102151400
Molecular FormulaC15H20INO2
Molecular Weight373.23 g/mol
Exact Mass373.05
IUPAC Name(3S,4S)-4-(iodomethyl)-1-phenylmethoxy-3-propan-2-ylpyrrolidin-2-one
SMILESCC(C)[C@@H]1C(=O)N(OCc2ccccc2)C[C@H]1CI
InChIInChI=1S/C15H20INO2/c1-11(2)14-13(8-16)9-17(15(14)18)19-10-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyTTYFCYNBKNTYAH-KGLIPLIRSA-N
XLogP3.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 53.28
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

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(3R)-3-(2-methylpropyl)-1-phenylmethoxyazetidin-2-one
CID 15408095
(3R)-1-(Benzyloxy)-3-butylazetidin-2-one
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(3R,4R)-3-amino-4-methyl-1-phenylmethoxypyrrolidin-2-one
CID 44377596
(2R)-2-({Formyl[(phenylmethyl)oxy]amino}methyl)hexanoyl fluoride
CID 86706342
1-(Benzyloxy)-3-methylpyrrolidine-2,5-dione
CID 10513060
1-(3-Methyl-5-phenyl-1,2-oxazolidin-2-yl)ethanone
CID 11356190
(3R)-1-phenylmethoxy-3-propan-2-ylazetidin-2-one
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N-(Benzyloxy)-N-(3-iodopropyl)acetamide
CID 24749669
2-methyl-N-phenylmethoxy-N-prop-2-enylprop-2-enamide
CID 54756556

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(iodomethyl)-1-phenylmethoxy-3-propan-2-ylpyrrolidin-2-one?
The IUPAC name of (3S,4S)-4-(iodomethyl)-1-phenylmethoxy-3-propan-2-ylpyrrolidin-2-one (CID 102151400) is (3S,4S)-4-(iodomethyl)-1-phenylmethoxy-3-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for (3S,4S)-4-(iodomethyl)-1-phenylmethoxy-3-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for (3S,4S)-4-(iodomethyl)-1-phenylmethoxy-3-propan-2-ylpyrrolidin-2-one is CC(C)[C@@H]1C(=O)N(OCc2ccccc2)C[C@H]1CI.
What is the InChIKey of (3S,4S)-4-(iodomethyl)-1-phenylmethoxy-3-propan-2-ylpyrrolidin-2-one?
The InChIKey is TTYFCYNBKNTYAH-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H20INO2/c1-11(2)14-13(8-16)9-17(15(14)18)19-10-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (3S,4S)-4-(iodomethyl)-1-phenylmethoxy-3-propan-2-ylpyrrolidin-2-one?
(3S,4S)-4-(iodomethyl)-1-phenylmethoxy-3-propan-2-ylpyrrolidin-2-one has a molecular weight of 373.23 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(iodomethyl)-1-phenylmethoxy-3-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 102151400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).