methyl (2S,4S)-4-amino-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carboxylate

C13H17N3O3 — CID 139683871

IUPACmethyl (2S,4S)-4-amino-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](N)CN1C(=O)Cc1ccncc1
InChIInChI=1S/C13H17N3O3/c1-19-13(18)11-7-10(14)8-16(11)12(17)6-9-2-4-15-5-3-9/h2-5,10-11H,6-8,14H2,1H3/t10-,11-/m0/s1
InChIKeyYRTHUUJRQYGCND-QWRGUYRKSA-N
MW263.30 g/mol
LogP-0.27
Rot. Bonds3

About methyl (2S,4S)-4-amino-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carboxylate

methyl (2S,4S)-4-amino-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carboxylate (PubChem CID 139683871) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is methyl (2S,4S)-4-amino-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-amino-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carboxylate
PubChem CID139683871
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Namemethyl (2S,4S)-4-amino-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](N)CN1C(=O)Cc1ccncc1
InChIInChI=1S/C13H17N3O3/c1-19-13(18)11-7-10(14)8-16(11)12(17)6-9-2-4-15-5-3-9/h2-5,10-11H,6-8,14H2,1H3/t10-,11-/m0/s1
InChIKeyYRTHUUJRQYGCND-QWRGUYRKSA-N
XLogP-0.27
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-amino-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-amino-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carboxylate (CID 139683871) is methyl (2S,4S)-4-amino-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-amino-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-amino-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](N)CN1C(=O)Cc1ccncc1.
What is the InChIKey of methyl (2S,4S)-4-amino-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carboxylate?
The InChIKey is YRTHUUJRQYGCND-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-19-13(18)11-7-10(14)8-16(11)12(17)6-9-2-4-15-5-3-9/h2-5,10-11H,6-8,14H2,1H3/t10-,11-/m0/s1.
What are the key properties of methyl (2S,4S)-4-amino-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-amino-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carboxylate has a molecular weight of 263.30 g/mol, XLogP of -0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-amino-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 139683871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).