tert-butyl (3S)-3-[2-[2-fluoro-4-(pyrimidin-2-ylmethyl)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate

C22H26FN3O3 — CID 160827534

IUPACtert-butyl (3S)-3-[2-[2-fluoro-4-(pyrimidin-2-ylmethyl)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CC(=O)c2ccc(Cc3ncccn3)cc2F)C1
InChIInChI=1S/C22H26FN3O3/c1-22(2,3)29-21(28)26-10-7-16(14-26)12-19(27)17-6-5-15(11-18(17)23)13-20-24-8-4-9-25-20/h4-6,8-9,11,16H,7,10,12-14H2,1-3H3/t16-/m0/s1
InChIKeyYXSDXLMDIWLRLQ-INIZCTEOSA-N
MW399.47 g/mol
LogP4.04
Rot. Bonds5

About tert-butyl (3S)-3-[2-[2-fluoro-4-(pyrimidin-2-ylmethyl)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[2-[2-fluoro-4-(pyrimidin-2-ylmethyl)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate (PubChem CID 160827534) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is tert-butyl (3S)-3-[2-[2-fluoro-4-(pyrimidin-2-ylmethyl)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[2-[2-fluoro-4-(pyrimidin-2-ylmethyl)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate
PubChem CID160827534
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Nametert-butyl (3S)-3-[2-[2-fluoro-4-(pyrimidin-2-ylmethyl)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CC(=O)c2ccc(Cc3ncccn3)cc2F)C1
InChIInChI=1S/C22H26FN3O3/c1-22(2,3)29-21(28)26-10-7-16(14-26)12-19(27)17-6-5-15(11-18(17)23)13-20-24-8-4-9-25-20/h4-6,8-9,11,16H,7,10,12-14H2,1-3H3/t16-/m0/s1
InChIKeyYXSDXLMDIWLRLQ-INIZCTEOSA-N
XLogP4.04
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S)-3-[2-[2-fluoro-4-(pyrimidin-2-ylmethyl)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 159472605
tert-butyl (3S)-3-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 99857975
tert-butyl (3R)-3-(pyrimidin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 97031953
tert-butyl (3S)-3-[2-[2-chloro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate
CID 159173497
tert-butyl (3R)-3-[2-[2-chloro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate
CID 159173498
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877
tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943
tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97057086
tert-butyl (3R)-3-[[(2-methyl-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97351178
tert-butyl (3S)-3-[2-oxo-2-(4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl)ethyl]pyrrolidine-1-carboxylate
CID 159325880
tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 170629812
tert-butyl (3R)-3-[(2-oxo-2-pyridin-2-ylethoxy)methyl]pyrrolidine-1-carboxylate
CID 97171364

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[2-[2-fluoro-4-(pyrimidin-2-ylmethyl)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[2-[2-fluoro-4-(pyrimidin-2-ylmethyl)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate (CID 160827534) is tert-butyl (3S)-3-[2-[2-fluoro-4-(pyrimidin-2-ylmethyl)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[2-[2-fluoro-4-(pyrimidin-2-ylmethyl)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[2-[2-fluoro-4-(pyrimidin-2-ylmethyl)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](CC(=O)c2ccc(Cc3ncccn3)cc2F)C1.
What is the InChIKey of tert-butyl (3S)-3-[2-[2-fluoro-4-(pyrimidin-2-ylmethyl)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate?
The InChIKey is YXSDXLMDIWLRLQ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-22(2,3)29-21(28)26-10-7-16(14-26)12-19(27)17-6-5-15(11-18(17)23)13-20-24-8-4-9-25-20/h4-6,8-9,11,16H,7,10,12-14H2,1-3H3/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[2-[2-fluoro-4-(pyrimidin-2-ylmethyl)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[2-[2-fluoro-4-(pyrimidin-2-ylmethyl)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[2-[2-fluoro-4-(pyrimidin-2-ylmethyl)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 160827534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).