tert-butyl 2-(6-phenylpyrimidin-4-yl)pyrrolidine-1-carboxylate

C19H23N3O2 — CID 118426415

IUPACtert-butyl 2-(6-phenylpyrimidin-4-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1cc(-c2ccccc2)ncn1
InChIInChI=1S/C19H23N3O2/c1-19(2,3)24-18(23)22-11-7-10-17(22)16-12-15(20-13-21-16)14-8-5-4-6-9-14/h4-6,8-9,12-13,17H,7,10-11H2,1-3H3
InChIKeyTXPDKWUNQGTHHO-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.22
Rot. Bonds2

About tert-butyl 2-(6-phenylpyrimidin-4-yl)pyrrolidine-1-carboxylate

tert-butyl 2-(6-phenylpyrimidin-4-yl)pyrrolidine-1-carboxylate (PubChem CID 118426415) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is tert-butyl 2-(6-phenylpyrimidin-4-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(6-phenylpyrimidin-4-yl)pyrrolidine-1-carboxylate
PubChem CID118426415
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Nametert-butyl 2-(6-phenylpyrimidin-4-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1cc(-c2ccccc2)ncn1
InChIInChI=1S/C19H23N3O2/c1-19(2,3)24-18(23)22-11-7-10-17(22)16-12-15(20-13-21-16)14-8-5-4-6-9-14/h4-6,8-9,12-13,17H,7,10-11H2,1-3H3
InChIKeyTXPDKWUNQGTHHO-UHFFFAOYSA-N
XLogP4.22
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-(6-phenylpyrimidin-4-yl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl 2-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 67357840
tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66780708
tert-butyl 2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
CID 69255350
tert-butyl 2-(5-fluoro-2-pyridinyl)pyrrolidine-1-carboxylate
CID 126492165
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
tert-butyl (2S)-2-(1-phenyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate
CID 59650638
2-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124964523
tert-butyl (2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 161397328
tert-butyl 2-[5-(3-phenylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 130454621
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-phenylpyrimidin-4-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(6-phenylpyrimidin-4-yl)pyrrolidine-1-carboxylate (CID 118426415) is tert-butyl 2-(6-phenylpyrimidin-4-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(6-phenylpyrimidin-4-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(6-phenylpyrimidin-4-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1cc(-c2ccccc2)ncn1.
What is the InChIKey of tert-butyl 2-(6-phenylpyrimidin-4-yl)pyrrolidine-1-carboxylate?
The InChIKey is TXPDKWUNQGTHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-19(2,3)24-18(23)22-11-7-10-17(22)16-12-15(20-13-21-16)14-8-5-4-6-9-14/h4-6,8-9,12-13,17H,7,10-11H2,1-3H3.
What are the key properties of tert-butyl 2-(6-phenylpyrimidin-4-yl)pyrrolidine-1-carboxylate?
tert-butyl 2-(6-phenylpyrimidin-4-yl)pyrrolidine-1-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-phenylpyrimidin-4-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 118426415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).