tert-butyl (2S)-2-[(E)-2-pyrimidin-5-ylethenyl]pyrrolidine-1-carboxylate

C15H21N3O2 — CID 67382651

IUPACtert-butyl (2S)-2-[(E)-2-pyrimidin-5-ylethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1/C=C/c1cncnc1
InChIInChI=1S/C15H21N3O2/c1-15(2,3)20-14(19)18-8-4-5-13(18)7-6-12-9-16-11-17-10-12/h6-7,9-11,13H,4-5,8H2,1-3H3/b7-6+/t13-/m0/s1
InChIKeyAYDOLAZSBPDPDQ-YBJDMEARSA-N
MW275.35 g/mol
LogP2.89
Rot. Bonds2

About tert-butyl (2S)-2-[(E)-2-pyrimidin-5-ylethenyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(E)-2-pyrimidin-5-ylethenyl]pyrrolidine-1-carboxylate (PubChem CID 67382651) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(E)-2-pyrimidin-5-ylethenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(E)-2-pyrimidin-5-ylethenyl]pyrrolidine-1-carboxylate
PubChem CID67382651
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Nametert-butyl (2S)-2-[(E)-2-pyrimidin-5-ylethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1/C=C/c1cncnc1
InChIInChI=1S/C15H21N3O2/c1-15(2,3)20-14(19)18-8-4-5-13(18)7-6-12-9-16-11-17-10-12/h6-7,9-11,13H,4-5,8H2,1-3H3/b7-6+/t13-/m0/s1
InChIKeyAYDOLAZSBPDPDQ-YBJDMEARSA-N
XLogP2.89
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(E)-2-pyrimidin-5-ylethenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(E)-2-pyrimidin-5-ylethenyl]pyrrolidine-1-carboxylate (CID 67382651) is tert-butyl (2S)-2-[(E)-2-pyrimidin-5-ylethenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(E)-2-pyrimidin-5-ylethenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(E)-2-pyrimidin-5-ylethenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1/C=C/c1cncnc1.
What is the InChIKey of tert-butyl (2S)-2-[(E)-2-pyrimidin-5-ylethenyl]pyrrolidine-1-carboxylate?
The InChIKey is AYDOLAZSBPDPDQ-YBJDMEARSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-15(2,3)20-14(19)18-8-4-5-13(18)7-6-12-9-16-11-17-10-12/h6-7,9-11,13H,4-5,8H2,1-3H3/b7-6+/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(E)-2-pyrimidin-5-ylethenyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(E)-2-pyrimidin-5-ylethenyl]pyrrolidine-1-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(E)-2-pyrimidin-5-ylethenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67382651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).