(2-tert-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone

C16H23NO2 — CID 103820491

IUPAC(2-tert-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
SMILESCC1(O)CCN(C(=O)c2ccccc2C(C)(C)C)C1
InChIInChI=1S/C16H23NO2/c1-15(2,3)13-8-6-5-7-12(13)14(18)17-10-9-16(4,19)11-17/h5-8,19H,9-11H2,1-4H3
InChIKeyANQCMZUQEUJTMP-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.58
Rot. Bonds1

About (2-tert-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone

(2-tert-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone (PubChem CID 103820491) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (2-tert-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-tert-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
PubChem CID103820491
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(2-tert-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
SMILESCC1(O)CCN(C(=O)c2ccccc2C(C)(C)C)C1
InChIInChI=1S/C16H23NO2/c1-15(2,3)13-8-6-5-7-12(13)14(18)17-10-9-16(4,19)11-17/h5-8,19H,9-11H2,1-4H3
InChIKeyANQCMZUQEUJTMP-UHFFFAOYSA-N
XLogP2.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-tert-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The IUPAC name of (2-tert-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone (CID 103820491) is (2-tert-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-tert-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for (2-tert-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone is CC1(O)CCN(C(=O)c2ccccc2C(C)(C)C)C1.
What is the InChIKey of (2-tert-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The InChIKey is ANQCMZUQEUJTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-15(2,3)13-8-6-5-7-12(13)14(18)17-10-9-16(4,19)11-17/h5-8,19H,9-11H2,1-4H3.
What are the key properties of (2-tert-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
(2-tert-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone has a molecular weight of 261.37 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 103820491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).