ethyl (2S)-2-[4-(pyridine-3-carbonyl)phenyl]propanoate

C17H17NO3 — CID 70637609

IUPACethyl (2S)-2-[4-(pyridine-3-carbonyl)phenyl]propanoate
SMILESCCOC(=O)[C@@H](C)c1ccc(C(=O)c2cccnc2)cc1
InChIInChI=1S/C17H17NO3/c1-3-21-17(20)12(2)13-6-8-14(9-7-13)16(19)15-5-4-10-18-11-15/h4-12H,3H2,1-2H3/t12-/m0/s1
InChIKeyIBXPPVMZYVFLDB-LBPRGKRZSA-N
MW283.33 g/mol
LogP2.98
Rot. Bonds5

About ethyl (2S)-2-[4-(pyridine-3-carbonyl)phenyl]propanoate

ethyl (2S)-2-[4-(pyridine-3-carbonyl)phenyl]propanoate (PubChem CID 70637609) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is ethyl (2S)-2-[4-(pyridine-3-carbonyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[4-(pyridine-3-carbonyl)phenyl]propanoate
PubChem CID70637609
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Nameethyl (2S)-2-[4-(pyridine-3-carbonyl)phenyl]propanoate
SMILESCCOC(=O)[C@@H](C)c1ccc(C(=O)c2cccnc2)cc1
InChIInChI=1S/C17H17NO3/c1-3-21-17(20)12(2)13-6-8-14(9-7-13)16(19)15-5-4-10-18-11-15/h4-12H,3H2,1-2H3/t12-/m0/s1
InChIKeyIBXPPVMZYVFLDB-LBPRGKRZSA-N
XLogP2.98
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
ethyl (2S)-2-phenylpropanoate
CID 7204861
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CID 45039205
ethyl 3-pyridin-3-ylbut-2-enoate
CID 54400359
2-(pyridine-3-carbonylamino)butyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 11280516
ethyl (2R)-2-quinolin-6-ylpropanoate
CID 86328869
ethyl (2R)-2-(4-iodophenyl)propanoate
CID 129387500
(4-fluorophenyl)-pyridin-3-ylmethanone
CID 762660
ethyl 3-pyridin-3-ylbutanoate
CID 12727116
2-[4-(pyridine-3-carbonyl)phenyl]pent-4-enoic acid
CID 21391771
ethyl 2-(4-ethoxyphenyl)propanoate
CID 105479148
ethyl (2R)-2-(6-chloro-3-pyridinyl)propanoate
CID 124564561

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[4-(pyridine-3-carbonyl)phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-[4-(pyridine-3-carbonyl)phenyl]propanoate (CID 70637609) is ethyl (2S)-2-[4-(pyridine-3-carbonyl)phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[4-(pyridine-3-carbonyl)phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-[4-(pyridine-3-carbonyl)phenyl]propanoate is CCOC(=O)[C@@H](C)c1ccc(C(=O)c2cccnc2)cc1.
What is the InChIKey of ethyl (2S)-2-[4-(pyridine-3-carbonyl)phenyl]propanoate?
The InChIKey is IBXPPVMZYVFLDB-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17NO3/c1-3-21-17(20)12(2)13-6-8-14(9-7-13)16(19)15-5-4-10-18-11-15/h4-12H,3H2,1-2H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-[4-(pyridine-3-carbonyl)phenyl]propanoate?
ethyl (2S)-2-[4-(pyridine-3-carbonyl)phenyl]propanoate has a molecular weight of 283.33 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[4-(pyridine-3-carbonyl)phenyl]propanoate is sourced from PubChem (CID 70637609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).