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

C23H37F2N3O2 — CID 130218273

IUPAC1-(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
SMILESCC(C)C1=C2C(N3CC(F)(F)CC3C(=O)O)CCN2C(C(C)(C)C)=NC1C(C)(C)C
InChIInChI=1S/C23H37F2N3O2/c1-13(2)16-17-14(28-12-23(24,25)11-15(28)19(29)30)9-10-27(17)20(22(6,7)8)26-18(16)21(3,4)5/h13-15,18H,9-12H2,1-8H3,(H,29,30)
InChIKeyVWDAYDXILFYRLY-UHFFFAOYSA-N
MW425.56 g/mol
LogP4.64
Rot. Bonds3

About 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

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 (PubChem CID 130218273) has the molecular formula C23H37F2N3O2 and a molecular weight of 425.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID130218273
Molecular FormulaC23H37F2N3O2
Molecular Weight425.56 g/mol
Exact Mass425.29
IUPAC Name1-(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
SMILESCC(C)C1=C2C(N3CC(F)(F)CC3C(=O)O)CCN2C(C(C)(C)C)=NC1C(C)(C)C
InChIInChI=1S/C23H37F2N3O2/c1-13(2)16-17-14(28-12-23(24,25)11-15(28)19(29)30)9-10-27(17)20(22(6,7)8)26-18(16)21(3,4)5/h13-15,18H,9-12H2,1-8H3,(H,29,30)
InChIKeyVWDAYDXILFYRLY-UHFFFAOYSA-N
XLogP4.64
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid
CID 123425737
(2S)-4,4-difluoro-1-iodopyrrolidine-2-carboxylic acid
CID 146299858
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
methyl 2-(6,8,9-tritert-butyl-3-oxo-4,8-dihydro-1H-pyrazino[1,2-c]pyrimidin-2-yl)acetate
CID 130208808
(3-methyloxetan-3-yl)-(6,8,9-tritert-butyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl)methanone
CID 130208785
(2S)-4,4-difluoro-1-nitrosopyrrolidine-2-carboxylic acid
CID 131982571
2-acetyl-4,4-difluoropyrrolidine-1-carboxylic acid
CID 174189890
4,4-difluoro-1-[1-methoxy-2-(methoxycarbonylamino)ethyl]pyrrolidine-2-carboxylic acid
CID 144633725
4,4-difluoro-1-[(1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)methyl]pyrrolidine-2-carboxylic acid
CID 130218212
methyl 1-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]pyrrolidine-2-carboxylate
CID 130208972
2,2-ditert-butylcyclopropane-1-carboxylic acid
CID 177269081

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C1=C2C(N3CC(F)(F)CC3C(=O)O)CCN2C(C(C)(C)C)=NC1C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is VWDAYDXILFYRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37F2N3O2/c1-13(2)16-17-14(28-12-23(24,25)11-15(28)19(29)30)9-10-27(17)20(22(6,7)8)26-18(16)21(3,4)5/h13-15,18H,9-12H2,1-8H3,(H,29,30).
What are the key properties of 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?
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 has a molecular weight of 425.56 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130218273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).