pyridin-2-ylmethyl (2S)-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

C16H19BrN4O4 — CID 118722328

IUPACpyridin-2-ylmethyl (2S)-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(NC[C@@H]1CC(Br)=NO1)[C@@H]1CCCN1C(=O)OCc1ccccn1
InChIInChI=1S/C16H19BrN4O4/c17-14-8-12(25-20-14)9-19-15(22)13-5-3-7-21(13)16(23)24-10-11-4-1-2-6-18-11/h1-2,4,6,12-13H,3,5,7-10H2,(H,19,22)/t12-,13-/m0/s1
InChIKeyXVTDTBZOJXLQNO-STQMWFEESA-N
MW411.26 g/mol
LogP1.80
Rot. Bonds5

About pyridin-2-ylmethyl (2S)-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

pyridin-2-ylmethyl (2S)-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 118722328) has the molecular formula C16H19BrN4O4 and a molecular weight of 411.26 g/mol. Its IUPAC name is pyridin-2-ylmethyl (2S)-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namepyridin-2-ylmethyl (2S)-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID118722328
Molecular FormulaC16H19BrN4O4
Molecular Weight411.26 g/mol
Exact Mass410.06
IUPAC Namepyridin-2-ylmethyl (2S)-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(NC[C@@H]1CC(Br)=NO1)[C@@H]1CCCN1C(=O)OCc1ccccn1
InChIInChI=1S/C16H19BrN4O4/c17-14-8-12(25-20-14)9-19-15(22)13-5-3-7-21(13)16(23)24-10-11-4-1-2-6-18-11/h1-2,4,6,12-13H,3,5,7-10H2,(H,19,22)/t12-,13-/m0/s1
InChIKeyXVTDTBZOJXLQNO-STQMWFEESA-N
XLogP1.80
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl (2S)-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of pyridin-2-ylmethyl (2S)-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 118722328) is pyridin-2-ylmethyl (2S)-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for pyridin-2-ylmethyl (2S)-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for pyridin-2-ylmethyl (2S)-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is O=C(NC[C@@H]1CC(Br)=NO1)[C@@H]1CCCN1C(=O)OCc1ccccn1.
What is the InChIKey of pyridin-2-ylmethyl (2S)-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is XVTDTBZOJXLQNO-STQMWFEESA-N. The full InChI is InChI=1S/C16H19BrN4O4/c17-14-8-12(25-20-14)9-19-15(22)13-5-3-7-21(13)16(23)24-10-11-4-1-2-6-18-11/h1-2,4,6,12-13H,3,5,7-10H2,(H,19,22)/t12-,13-/m0/s1.
What are the key properties of pyridin-2-ylmethyl (2S)-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
pyridin-2-ylmethyl (2S)-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 411.26 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl (2S)-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118722328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).