ethyl (3R)-1-(5-acetyl-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylate

C17H24N2O3 — CID 100673642

IUPACethyl (3R)-1-(5-acetyl-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(C(C)C)CCN(c2ccc(C(C)=O)cn2)C1
InChIInChI=1S/C17H24N2O3/c1-5-22-16(21)17(12(2)3)8-9-19(11-17)15-7-6-14(10-18-15)13(4)20/h6-7,10,12H,5,8-9,11H2,1-4H3/t17-/m0/s1
InChIKeyPDTAUBNRPXUSFK-KRWDZBQOSA-N
MW304.39 g/mol
LogP2.70
Rot. Bonds5

About ethyl (3R)-1-(5-acetyl-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylate

ethyl (3R)-1-(5-acetyl-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylate (PubChem CID 100673642) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is ethyl (3R)-1-(5-acetyl-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(5-acetyl-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylate
PubChem CID100673642
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Nameethyl (3R)-1-(5-acetyl-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(C(C)C)CCN(c2ccc(C(C)=O)cn2)C1
InChIInChI=1S/C17H24N2O3/c1-5-22-16(21)17(12(2)3)8-9-19(11-17)15-7-6-14(10-18-15)13(4)20/h6-7,10,12H,5,8-9,11H2,1-4H3/t17-/m0/s1
InChIKeyPDTAUBNRPXUSFK-KRWDZBQOSA-N
XLogP2.70
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-1-(5-acetyl-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylate
CID 100673630
ethyl 1-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-3-propan-2-ylpyrrolidine-3-carboxylate
CID 137262881
ethyl 1-(5-acetyl-2-pyridinyl)piperidine-4-carboxylate
CID 66656004
4-[(3-ethoxycarbonyl-3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 122033578
ethyl (3R)-1-(2-methylsulfonylphenyl)-3-propan-2-ylpyrrolidine-3-carboxylate
CID 125139045
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
ethyl 1-(6-pyrrolidin-1-yl-3-pyridinyl)cyclopropane-1-carboxylate
CID 66661814
(3R)-8-(5-acetyl-2-pyridinyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95715102
ethyl (3R)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate
CID 99841061
ethyl 1-[5-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-3-methylpyrrolidine-3-carboxylate
CID 137265079
6-(3-hydroxy-3-methylpyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 103356410
6-(4,4-diethylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 63161227

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(5-acetyl-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(5-acetyl-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylate (CID 100673642) is ethyl (3R)-1-(5-acetyl-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(5-acetyl-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(5-acetyl-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylate is CCOC(=O)[C@@]1(C(C)C)CCN(c2ccc(C(C)=O)cn2)C1.
What is the InChIKey of ethyl (3R)-1-(5-acetyl-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylate?
The InChIKey is PDTAUBNRPXUSFK-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-5-22-16(21)17(12(2)3)8-9-19(11-17)15-7-6-14(10-18-15)13(4)20/h6-7,10,12H,5,8-9,11H2,1-4H3/t17-/m0/s1.
What are the key properties of ethyl (3R)-1-(5-acetyl-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylate?
ethyl (3R)-1-(5-acetyl-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(5-acetyl-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 100673642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).