1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-chlorophenyl)-2-methylpropan-1-one

C14H19ClN2O — CID 125134449

IUPAC1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-chlorophenyl)-2-methylpropan-1-one
SMILESCC(C)(C(=O)N1CC[C@H](N)C1)c1ccccc1Cl
InChIInChI=1S/C14H19ClN2O/c1-14(2,11-5-3-4-6-12(11)15)13(18)17-8-7-10(16)9-17/h3-6,10H,7-9,16H2,1-2H3/t10-/m0/s1
InChIKeyBPTPEIFIOZBONM-JTQLQIEISA-N
MW266.77 g/mol
LogP2.18
Rot. Bonds2

About 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-chlorophenyl)-2-methylpropan-1-one

1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-chlorophenyl)-2-methylpropan-1-one (PubChem CID 125134449) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-chlorophenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-chlorophenyl)-2-methylpropan-1-one
PubChem CID125134449
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-chlorophenyl)-2-methylpropan-1-one
SMILESCC(C)(C(=O)N1CC[C@H](N)C1)c1ccccc1Cl
InChIInChI=1S/C14H19ClN2O/c1-14(2,11-5-3-4-6-12(11)15)13(18)17-8-7-10(16)9-17/h3-6,10H,7-9,16H2,1-2H3/t10-/m0/s1
InChIKeyBPTPEIFIOZBONM-JTQLQIEISA-N
XLogP2.18
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-chlorophenyl)-2-methylpropan-1-one?
The IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-chlorophenyl)-2-methylpropan-1-one (CID 125134449) is 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-chlorophenyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-chlorophenyl)-2-methylpropan-1-one?
The canonical SMILES for 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-chlorophenyl)-2-methylpropan-1-one is CC(C)(C(=O)N1CC[C@H](N)C1)c1ccccc1Cl.
What is the InChIKey of 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-chlorophenyl)-2-methylpropan-1-one?
The InChIKey is BPTPEIFIOZBONM-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19ClN2O/c1-14(2,11-5-3-4-6-12(11)15)13(18)17-8-7-10(16)9-17/h3-6,10H,7-9,16H2,1-2H3/t10-/m0/s1.
What are the key properties of 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-chlorophenyl)-2-methylpropan-1-one?
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-chlorophenyl)-2-methylpropan-1-one has a molecular weight of 266.77 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-chlorophenyl)-2-methylpropan-1-one is sourced from PubChem (CID 125134449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).