ethyl (2S)-1-[(2S)-2-[(4-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate

C17H23N3O5 — CID 22854543

IUPACethyl (2S)-1-[(2S)-2-[(4-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)c1c(C)cc[nH]c1=O
InChIInChI=1S/C17H23N3O5/c1-4-25-17(24)12-6-5-9-20(12)16(23)11(3)19-15(22)13-10(2)7-8-18-14(13)21/h7-8,11-12H,4-6,9H2,1-3H3,(H,18,21)(H,19,22)/t11-,12-/m0/s1
InChIKeyTVRDEQMMACLVNT-RYUDHWBXSA-N
MW349.39 g/mol
LogP0.36
Rot. Bonds5

About ethyl (2S)-1-[(2S)-2-[(4-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate

ethyl (2S)-1-[(2S)-2-[(4-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 22854543) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is ethyl (2S)-1-[(2S)-2-[(4-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[(2S)-2-[(4-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate
PubChem CID22854543
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Nameethyl (2S)-1-[(2S)-2-[(4-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)c1c(C)cc[nH]c1=O
InChIInChI=1S/C17H23N3O5/c1-4-25-17(24)12-6-5-9-20(12)16(23)11(3)19-15(22)13-10(2)7-8-18-14(13)21/h7-8,11-12H,4-6,9H2,1-3H3,(H,18,21)(H,19,22)/t11-,12-/m0/s1
InChIKeyTVRDEQMMACLVNT-RYUDHWBXSA-N
XLogP0.36
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[(2S)-2-[(4-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[(2S)-2-[(4-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate (CID 22854543) is ethyl (2S)-1-[(2S)-2-[(4-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[(2S)-2-[(4-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[(2S)-2-[(4-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)c1c(C)cc[nH]c1=O.
What is the InChIKey of ethyl (2S)-1-[(2S)-2-[(4-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is TVRDEQMMACLVNT-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-4-25-17(24)12-6-5-9-20(12)16(23)11(3)19-15(22)13-10(2)7-8-18-14(13)21/h7-8,11-12H,4-6,9H2,1-3H3,(H,18,21)(H,19,22)/t11-,12-/m0/s1.
What are the key properties of ethyl (2S)-1-[(2S)-2-[(4-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate?
ethyl (2S)-1-[(2S)-2-[(4-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[(2S)-2-[(4-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 22854543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).