(2R)-2-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylpentan-3-one

C16H22ClNO2 — CID 59670677

IUPAC(2R)-2-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylpentan-3-one
SMILESCC(C)C(=O)[C@@H](CN1CC[C@@H](O)C1)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO2/c1-11(2)16(20)15(10-18-8-7-14(19)9-18)12-3-5-13(17)6-4-12/h3-6,11,14-15,19H,7-10H2,1-2H3/t14-,15+/m1/s1
InChIKeyYTGAIPQWDNZHJD-CABCVRRESA-N
MW295.81 g/mol
LogP2.72
Rot. Bonds5

About (2R)-2-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylpentan-3-one

(2R)-2-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylpentan-3-one (PubChem CID 59670677) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylpentan-3-one.

Molecular Properties

Compound Name(2R)-2-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylpentan-3-one
PubChem CID59670677
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name(2R)-2-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylpentan-3-one
SMILESCC(C)C(=O)[C@@H](CN1CC[C@@H](O)C1)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO2/c1-11(2)16(20)15(10-18-8-7-14(19)9-18)12-3-5-13(17)6-4-12/h3-6,11,14-15,19H,7-10H2,1-2H3/t14-,15+/m1/s1
InChIKeyYTGAIPQWDNZHJD-CABCVRRESA-N
XLogP2.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylpentan-3-one?
The IUPAC name of (2R)-2-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylpentan-3-one (CID 59670677) is (2R)-2-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylpentan-3-one.
What is the SMILES notation for (2R)-2-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylpentan-3-one?
The canonical SMILES for (2R)-2-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylpentan-3-one is CC(C)C(=O)[C@@H](CN1CC[C@@H](O)C1)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylpentan-3-one?
The InChIKey is YTGAIPQWDNZHJD-CABCVRRESA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-11(2)16(20)15(10-18-8-7-14(19)9-18)12-3-5-13(17)6-4-12/h3-6,11,14-15,19H,7-10H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (2R)-2-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylpentan-3-one?
(2R)-2-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylpentan-3-one has a molecular weight of 295.81 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylpentan-3-one is sourced from PubChem (CID 59670677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).