tert-butyl 2-[(E)-2-pyrimidin-4-ylethenyl]pyrrolidine-1-carboxylate

C15H21N3O2 — CID 67318790

IUPACtert-butyl 2-[(E)-2-pyrimidin-4-ylethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1/C=C/c1ccncn1
InChIInChI=1S/C15H21N3O2/c1-15(2,3)20-14(19)18-10-4-5-13(18)7-6-12-8-9-16-11-17-12/h6-9,11,13H,4-5,10H2,1-3H3/b7-6+
InChIKeyPPIFMLGXAQMHAI-VOTSOKGWSA-N
MW275.35 g/mol
LogP2.89
Rot. Bonds2

About tert-butyl 2-[(E)-2-pyrimidin-4-ylethenyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(E)-2-pyrimidin-4-ylethenyl]pyrrolidine-1-carboxylate (PubChem CID 67318790) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl 2-[(E)-2-pyrimidin-4-ylethenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-2-pyrimidin-4-ylethenyl]pyrrolidine-1-carboxylate
PubChem CID67318790
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Nametert-butyl 2-[(E)-2-pyrimidin-4-ylethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1/C=C/c1ccncn1
InChIInChI=1S/C15H21N3O2/c1-15(2,3)20-14(19)18-10-4-5-13(18)7-6-12-8-9-16-11-17-12/h6-9,11,13H,4-5,10H2,1-3H3/b7-6+
InChIKeyPPIFMLGXAQMHAI-VOTSOKGWSA-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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Related Compounds

tert-butyl 2-[2-[4-(bromomethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate
CID 68765292
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CID 150319571
tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 76800293
tert-butyl (2S)-2-[2-(3-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 90685358
tert-butyl (2S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
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tert-butyl 2-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
CID 56993490
tert-butyl 2-[(E)-4-aminobut-1-enyl]pyrrolidine-1-carboxylate
CID 126844522
tert-butyl (2S)-2-[(E)-2-(benzenesulfonyl)ethenyl]pyrrolidine-1-carboxylate
CID 10711993
tert-butyl (2R)-2-(2-sulfamoylethenyl)pyrrolidine-1-carboxylate
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tert-butyl 2-[(Z)-2-sulfamoylethenyl]pyrrolidine-1-carboxylate
CID 175162311
tert-butyl (2S)-2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate
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CID 91206456

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-2-pyrimidin-4-ylethenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-2-pyrimidin-4-ylethenyl]pyrrolidine-1-carboxylate (CID 67318790) is tert-butyl 2-[(E)-2-pyrimidin-4-ylethenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-2-pyrimidin-4-ylethenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-2-pyrimidin-4-ylethenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1/C=C/c1ccncn1.
What is the InChIKey of tert-butyl 2-[(E)-2-pyrimidin-4-ylethenyl]pyrrolidine-1-carboxylate?
The InChIKey is PPIFMLGXAQMHAI-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-15(2,3)20-14(19)18-10-4-5-13(18)7-6-12-8-9-16-11-17-12/h6-9,11,13H,4-5,10H2,1-3H3/b7-6+.
What are the key properties of tert-butyl 2-[(E)-2-pyrimidin-4-ylethenyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(E)-2-pyrimidin-4-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 2-[(E)-2-pyrimidin-4-ylethenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67318790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).