1-[(3S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-carboxylic acid

C20H33N3O2 — CID 130208968

About 1-[(3S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-carboxylic acid

1-[(3S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-carboxylic acid (PubChem CID 130208968) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is 1-[(3S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(3S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-carboxylic acid
• PubChem CID: 130208968
• Molecular Formula: C20H33N3O2
• Molecular Weight: 347.50 g/mol
• Exact Mass: 347.26
• IUPAC Name: 1-[(3S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-carboxylic acid
• SMILES: C[C@@H]1N=C(C(C)(C)C)N2CC(N3CC(C(=O)O)C3)CC2=C1C(C)(C)C
• InChI: InChI=1S/C20H33N3O2/c1-12-16(19(2,3)4)15-8-14(22-9-13(10-22)17(24)25)11-23(15)18(21-12)20(5,6)7/h12-14H,8-11H2,1-7H3,(H,24,25)/t12-,14?/m0/s1
• InChIKey: ZKHICHGGSMKTQP-NBFOIZRFSA-N
• XLogP: 3.22
• TPSA: 56.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.50
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-carboxylic acid?

The IUPAC name of 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) is 1-[(3S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[(3S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[(3S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-carboxylic acid is C[C@@H]1N=C(C(C)(C)C)N2CC(N3CC(C(=O)O)C3)CC2=C1C(C)(C)C.

What is the InChIKey of 1-[(3S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-carboxylic acid?

The InChIKey is ZKHICHGGSMKTQP-NBFOIZRFSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-12-16(19(2,3)4)15-8-14(22-9-13(10-22)17(24)25)11-23(15)18(21-12)20(5,6)7/h12-14H,8-11H2,1-7H3,(H,24,25)/t12-,14?/m0/s1.

What are the key properties of 1-[(3S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-carboxylic acid?

1-[(3S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-carboxylic acid has a molecular weight of 347.50 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 130208968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).