tert-butyl (3S)-3-(2-pyrimidin-5-ylethenyl)pyrrolidine-1-carboxylate

C15H21N3O2 — CID 67382808

IUPACtert-butyl (3S)-3-(2-pyrimidin-5-ylethenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C=Cc2cncnc2)C1
InChIInChI=1S/C15H21N3O2/c1-15(2,3)20-14(19)18-7-6-12(10-18)4-5-13-8-16-11-17-9-13/h4-5,8-9,11-12H,6-7,10H2,1-3H3/t12-/m1/s1
InChIKeyWBQQRFFRZJQHEG-GFCCVEGCSA-N
MW275.35 g/mol
LogP2.75
Rot. Bonds2

About tert-butyl (3S)-3-(2-pyrimidin-5-ylethenyl)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(2-pyrimidin-5-ylethenyl)pyrrolidine-1-carboxylate (PubChem CID 67382808) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2-pyrimidin-5-ylethenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2-pyrimidin-5-ylethenyl)pyrrolidine-1-carboxylate
PubChem CID67382808
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Nametert-butyl (3S)-3-(2-pyrimidin-5-ylethenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C=Cc2cncnc2)C1
InChIInChI=1S/C15H21N3O2/c1-15(2,3)20-14(19)18-7-6-12(10-18)4-5-13-8-16-11-17-9-13/h4-5,8-9,11-12H,6-7,10H2,1-3H3/t12-/m1/s1
InChIKeyWBQQRFFRZJQHEG-GFCCVEGCSA-N
XLogP2.75
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 ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-[2-[5-(oxan-4-yloxy)-3-pyridinyl]ethenyl]pyrrolidine-1-carboxylate
CID 90882027
tert-butyl 4-(2-pyridin-4-ylethenyl)piperidine-1-carboxylate
CID 67067068
tert-butyl 4-[2-(4-methylsulfanylphenyl)ethenyl]piperidine-1-carboxylate
CID 67082506
tert-butyl (3S)-3-formylpyrrolidine-1-carboxylate;pyridine
CID 177023787
tert-butyl 4-[(Z)-2-(4-methoxyphenyl)ethenyl]piperidine-1-carboxylate
CID 134385626
tert-butyl 4-(pyrimidin-5-ylamino)piperidine-1-carboxylate
CID 67198211
tert-butyl 3-[methylamino(pyrimidin-5-yl)methyl]pyrrolidine-1-carboxylate
CID 107092259
(E)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid
CID 95386838
tert-butyl 4-[(E)-2-(3-tert-butylphenyl)ethenyl]piperidine-1-carboxylate
CID 59686322
tert-butyl 3-[methyl(pyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71647115
tert-butyl 4-[2-([1,3]oxazolo[4,5-c]pyridin-2-yl)ethenyl]piperidine-1-carboxylate
CID 68946388
tert-butyl (3S)-3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 99906455

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(2-pyrimidin-5-ylethenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(2-pyrimidin-5-ylethenyl)pyrrolidine-1-carboxylate (CID 67382808) is tert-butyl (3S)-3-(2-pyrimidin-5-ylethenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(2-pyrimidin-5-ylethenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(2-pyrimidin-5-ylethenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](C=Cc2cncnc2)C1.
What is the InChIKey of tert-butyl (3S)-3-(2-pyrimidin-5-ylethenyl)pyrrolidine-1-carboxylate?
The InChIKey is WBQQRFFRZJQHEG-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-15(2,3)20-14(19)18-7-6-12(10-18)4-5-13-8-16-11-17-9-13/h4-5,8-9,11-12H,6-7,10H2,1-3H3/t12-/m1/s1.
What are the key properties of tert-butyl (3S)-3-(2-pyrimidin-5-ylethenyl)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(2-pyrimidin-5-ylethenyl)pyrrolidine-1-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2-pyrimidin-5-ylethenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67382808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).