2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)methyl]-N-propylacetamide

C17H26N2O2 — CID 111123253

IUPAC2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
SMILESCCCN(Cc1ccc(C)cc1)C(=O)CN1CC[C@H](O)C1
InChIInChI=1S/C17H26N2O2/c1-3-9-19(11-15-6-4-14(2)5-7-15)17(21)13-18-10-8-16(20)12-18/h4-7,16,20H,3,8-13H2,1-2H3/t16-/m0/s1
InChIKeyHEJRGERCXPGIJK-INIZCTEOSA-N
MW290.41 g/mol
LogP1.80
Rot. Bonds6

About 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)methyl]-N-propylacetamide

2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)methyl]-N-propylacetamide (PubChem CID 111123253) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)methyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
PubChem CID111123253
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
SMILESCCCN(Cc1ccc(C)cc1)C(=O)CN1CC[C@H](O)C1
InChIInChI=1S/C17H26N2O2/c1-3-9-19(11-15-6-4-14(2)5-7-15)17(21)13-18-10-8-16(20)12-18/h4-7,16,20H,3,8-13H2,1-2H3/t16-/m0/s1
InChIKeyHEJRGERCXPGIJK-INIZCTEOSA-N
XLogP1.80
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)methyl]-N-propylacetamide?
The IUPAC name of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)methyl]-N-propylacetamide (CID 111123253) is 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)methyl]-N-propylacetamide.
What is the SMILES notation for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)methyl]-N-propylacetamide?
The canonical SMILES for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)methyl]-N-propylacetamide is CCCN(Cc1ccc(C)cc1)C(=O)CN1CC[C@H](O)C1.
What is the InChIKey of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)methyl]-N-propylacetamide?
The InChIKey is HEJRGERCXPGIJK-INIZCTEOSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-3-9-19(11-15-6-4-14(2)5-7-15)17(21)13-18-10-8-16(20)12-18/h4-7,16,20H,3,8-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)methyl]-N-propylacetamide?
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)methyl]-N-propylacetamide has a molecular weight of 290.41 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)methyl]-N-propylacetamide is sourced from PubChem (CID 111123253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).