4,4-difluoro-1-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-5-yl)pyrrolidine-2-carboxylic acid

C24H39F2N3O2 — CID 130208670

IUPAC4,4-difluoro-1-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-5-yl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)C1=NC(C(C)(C)C)C(C(C)(C)C)=C2C(N3CC(F)(F)CC3C(=O)O)CCN12
InChIInChI=1S/C24H39F2N3O2/c1-21(2,3)16-17-14(29-13-24(25,26)12-15(29)19(30)31)10-11-28(17)20(23(7,8)9)27-18(16)22(4,5)6/h14-15,18H,10-13H2,1-9H3,(H,30,31)
InChIKeyHVEAIDHXJROVMX-UHFFFAOYSA-N
MW439.59 g/mol
LogP5.03
Rot. Bonds2

About 4,4-difluoro-1-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-5-yl)pyrrolidine-2-carboxylic acid

4,4-difluoro-1-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-5-yl)pyrrolidine-2-carboxylic acid (PubChem CID 130208670) has the molecular formula C24H39F2N3O2 and a molecular weight of 439.59 g/mol. Its IUPAC name is 4,4-difluoro-1-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-5-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4,4-difluoro-1-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-5-yl)pyrrolidine-2-carboxylic acid
PubChem CID130208670
Molecular FormulaC24H39F2N3O2
Molecular Weight439.59 g/mol
Exact Mass439.30
IUPAC Name4,4-difluoro-1-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-5-yl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)C1=NC(C(C)(C)C)C(C(C)(C)C)=C2C(N3CC(F)(F)CC3C(=O)O)CCN12
InChIInChI=1S/C24H39F2N3O2/c1-21(2,3)16-17-14(29-13-24(25,26)12-15(29)19(30)31)10-11-28(17)20(23(7,8)9)27-18(16)22(4,5)6/h14-15,18H,10-13H2,1-9H3,(H,30,31)
InChIKeyHVEAIDHXJROVMX-UHFFFAOYSA-N
XLogP5.03
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.59
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-ditert-butyl-4-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-5-yl)-4,4-difluoropyrrolidine-2-carboxylic acid
CID 130218273
1-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-5-yl)azetidine-3-carboxylic acid
CID 130208661
3-(6,8,9-tritert-butyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl)propanoic acid
CID 130208797
2-[methyl-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-5-yl)amino]ethanol;1,3,4-tritert-butyl-N,N-dimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-5-amine;1,3,4-tritert-butyl-3-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine;(1,3,4-tritert-butyl-3-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-6-yl)methanol;1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine;1-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-5-yl)azetidine-3-carboxylic acid;1-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-5-yl)azetidin-3-ol;1-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-5-yl)pyrrolidine-2-carboxylic acid
CID 159333093
4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid
CID 123425737
(3-methyloxetan-3-yl)-(6,8,9-tritert-butyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl)methanone
CID 130208785
6,8,9-tritert-butyl-N-methyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-2-sulfonamide
CID 130208780
methyl 2-(6,8,9-tritert-butyl-3-oxo-4,8-dihydro-1H-pyrazino[1,2-c]pyrimidin-2-yl)acetate
CID 130208808
1-[6,8,9-tritert-butyl-3-(hydroxymethyl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl]ethanone
CID 130208805
2-acetyl-4,4-difluoropyrrolidine-1-carboxylic acid
CID 174189890
(2S)-4,4-difluoro-1-iodopyrrolidine-2-carboxylic acid
CID 146299858
1-[(3S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-carboxylic acid
CID 130208968

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-5-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4,4-difluoro-1-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-5-yl)pyrrolidine-2-carboxylic acid (CID 130208670) is 4,4-difluoro-1-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-5-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4,4-difluoro-1-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-5-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4,4-difluoro-1-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-5-yl)pyrrolidine-2-carboxylic acid is CC(C)(C)C1=NC(C(C)(C)C)C(C(C)(C)C)=C2C(N3CC(F)(F)CC3C(=O)O)CCN12.
What is the InChIKey of 4,4-difluoro-1-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-5-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is HVEAIDHXJROVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39F2N3O2/c1-21(2,3)16-17-14(29-13-24(25,26)12-15(29)19(30)31)10-11-28(17)20(23(7,8)9)27-18(16)22(4,5)6/h14-15,18H,10-13H2,1-9H3,(H,30,31).
What are the key properties of 4,4-difluoro-1-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-5-yl)pyrrolidine-2-carboxylic acid?
4,4-difluoro-1-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-5-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 439.59 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-5-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 130208670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).