methyl (2S,4S)-1-acetyl-4-(pyridine-4-carbonylamino)pyrrolidine-2-carboxylate

C14H17N3O4 — CID 25147056

IUPACmethyl (2S,4S)-1-acetyl-4-(pyridine-4-carbonylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2ccncc2)CN1C(C)=O
InChIInChI=1S/C14H17N3O4/c1-9(18)17-8-11(7-12(17)14(20)21-2)16-13(19)10-3-5-15-6-4-10/h3-6,11-12H,7-8H2,1-2H3,(H,16,19)/t11-,12-/m0/s1
InChIKeyDYBBHRRDRJTRSU-RYUDHWBXSA-N
MW291.31 g/mol
LogP-0.03
Rot. Bonds3

About methyl (2S,4S)-1-acetyl-4-(pyridine-4-carbonylamino)pyrrolidine-2-carboxylate

methyl (2S,4S)-1-acetyl-4-(pyridine-4-carbonylamino)pyrrolidine-2-carboxylate (PubChem CID 25147056) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is methyl (2S,4S)-1-acetyl-4-(pyridine-4-carbonylamino)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-acetyl-4-(pyridine-4-carbonylamino)pyrrolidine-2-carboxylate
PubChem CID25147056
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Namemethyl (2S,4S)-1-acetyl-4-(pyridine-4-carbonylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2ccncc2)CN1C(C)=O
InChIInChI=1S/C14H17N3O4/c1-9(18)17-8-11(7-12(17)14(20)21-2)16-13(19)10-3-5-15-6-4-10/h3-6,11-12H,7-8H2,1-2H3,(H,16,19)/t11-,12-/m0/s1
InChIKeyDYBBHRRDRJTRSU-RYUDHWBXSA-N
XLogP-0.03
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-acetyl-4-(pyridine-4-carbonylamino)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-acetyl-4-(pyridine-4-carbonylamino)pyrrolidine-2-carboxylate (CID 25147056) is methyl (2S,4S)-1-acetyl-4-(pyridine-4-carbonylamino)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-acetyl-4-(pyridine-4-carbonylamino)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-acetyl-4-(pyridine-4-carbonylamino)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)c2ccncc2)CN1C(C)=O.
What is the InChIKey of methyl (2S,4S)-1-acetyl-4-(pyridine-4-carbonylamino)pyrrolidine-2-carboxylate?
The InChIKey is DYBBHRRDRJTRSU-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-9(18)17-8-11(7-12(17)14(20)21-2)16-13(19)10-3-5-15-6-4-10/h3-6,11-12H,7-8H2,1-2H3,(H,16,19)/t11-,12-/m0/s1.
What are the key properties of methyl (2S,4S)-1-acetyl-4-(pyridine-4-carbonylamino)pyrrolidine-2-carboxylate?
methyl (2S,4S)-1-acetyl-4-(pyridine-4-carbonylamino)pyrrolidine-2-carboxylate has a molecular weight of 291.31 g/mol, XLogP of -0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-acetyl-4-(pyridine-4-carbonylamino)pyrrolidine-2-carboxylate is sourced from PubChem (CID 25147056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).