1-benzyl-3-chloro-4,4-dimethyl-5-propan-2-yloxypyrrolidin-2-one

C16H22ClNO2 — CID 11808587

IUPAC1-benzyl-3-chloro-4,4-dimethyl-5-propan-2-yloxypyrrolidin-2-one
SMILESCC(C)OC1N(Cc2ccccc2)C(=O)C(Cl)C1(C)C
InChIInChI=1S/C16H22ClNO2/c1-11(2)20-15-16(3,4)13(17)14(19)18(15)10-12-8-6-5-7-9-12/h5-9,11,13,15H,10H2,1-4H3
InChIKeyRIGUYIHNSVGUHV-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.41
Rot. Bonds4

About 1-benzyl-3-chloro-4,4-dimethyl-5-propan-2-yloxypyrrolidin-2-one

1-benzyl-3-chloro-4,4-dimethyl-5-propan-2-yloxypyrrolidin-2-one (PubChem CID 11808587) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 1-benzyl-3-chloro-4,4-dimethyl-5-propan-2-yloxypyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-3-chloro-4,4-dimethyl-5-propan-2-yloxypyrrolidin-2-one
PubChem CID11808587
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name1-benzyl-3-chloro-4,4-dimethyl-5-propan-2-yloxypyrrolidin-2-one
SMILESCC(C)OC1N(Cc2ccccc2)C(=O)C(Cl)C1(C)C
InChIInChI=1S/C16H22ClNO2/c1-11(2)20-15-16(3,4)13(17)14(19)18(15)10-12-8-6-5-7-9-12/h5-9,11,13,15H,10H2,1-4H3
InChIKeyRIGUYIHNSVGUHV-UHFFFAOYSA-N
XLogP3.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Pyrrolidinone, 5-methoxy-1-(phenylmethyl)-, (+-)-
CID 3077957
2-Pyrrolidinone, 1-(phenylmethyl)-5-propoxy-, (+-)-
CID 3077959
2-Pyrrolidinone, 5-(1-methylethoxy)-1-(phenylmethyl)-, (+-)-
CID 3077960
1-Benzyl-5-butoxypyrrolidin-2-one
CID 3077961
1-Benzyl-5-(pentyloxy)pyrrolidin-2-one
CID 3077962
2-Pyrrolidinone, 5-(hexyloxy)-1-(phenylmethyl)-, (+-)-
CID 3077963
2-Pyrrolidinone, 5-(heptyloxy)-1-(phenylmethyl)-, (+-)-
CID 3077964
1-Benzyl-5-(octyloxy)pyrrolidin-2-one
CID 3077965
2-Pyrrolidinone, 5-(nonyloxy)-1-(phenylmethyl)-, (+-)-
CID 3077975
1-Benzyl-5-ethoxypyrrolidin-2-one
CID 3065698
2-Pyrrolidinone, 3-chloro-1-(phenylmethyl)-
CID 12295539
1-Benzyl-3,3-dichloro-5-hydroxy-4,4-dimethylpyrrolidin-2-one
CID 15532115

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-chloro-4,4-dimethyl-5-propan-2-yloxypyrrolidin-2-one?
The IUPAC name of 1-benzyl-3-chloro-4,4-dimethyl-5-propan-2-yloxypyrrolidin-2-one (CID 11808587) is 1-benzyl-3-chloro-4,4-dimethyl-5-propan-2-yloxypyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-3-chloro-4,4-dimethyl-5-propan-2-yloxypyrrolidin-2-one?
The canonical SMILES for 1-benzyl-3-chloro-4,4-dimethyl-5-propan-2-yloxypyrrolidin-2-one is CC(C)OC1N(Cc2ccccc2)C(=O)C(Cl)C1(C)C.
What is the InChIKey of 1-benzyl-3-chloro-4,4-dimethyl-5-propan-2-yloxypyrrolidin-2-one?
The InChIKey is RIGUYIHNSVGUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-11(2)20-15-16(3,4)13(17)14(19)18(15)10-12-8-6-5-7-9-12/h5-9,11,13,15H,10H2,1-4H3.
What are the key properties of 1-benzyl-3-chloro-4,4-dimethyl-5-propan-2-yloxypyrrolidin-2-one?
1-benzyl-3-chloro-4,4-dimethyl-5-propan-2-yloxypyrrolidin-2-one has a molecular weight of 295.81 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-chloro-4,4-dimethyl-5-propan-2-yloxypyrrolidin-2-one is sourced from PubChem (CID 11808587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).