tert-butyl N-[(1R)-1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate

C23H32FN5O4 — CID 69074390

About tert-butyl N-[(1R)-1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate

tert-butyl N-[(1R)-1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate (PubChem CID 69074390) has the molecular formula C23H32FN5O4 and a molecular weight of 461.54 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R)-1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate
• PubChem CID: 69074390
• Molecular Formula: C23H32FN5O4
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.24
• IUPAC Name: tert-butyl N-[(1R)-1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate
• SMILES: Cc1c(N2CCC([C@@H](C)NC(=O)OC(C)(C)C)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
• InChI: InChI=1S/C23H32FN5O4/c1-12-18-16(20(30)29(25)22(32)28(18)15-6-7-15)10-17(24)19(12)27-9-8-14(11-27)13(2)26-21(31)33-23(3,4)5/h10,13-15H,6-9,11,25H2,1-5H3,(H,26,31)/t13-,14?/m1/s1
• InChIKey: GOXOWFQIMVVUFJ-KWCCSABGSA-N
• XLogP: 2.40
• TPSA: 111.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[(1R)-1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate (CID 69074390) is tert-butyl N-[(1R)-1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R)-1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R)-1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate is Cc1c(N2CCC([C@@H](C)NC(=O)OC(C)(C)C)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12.

What is the InChIKey of tert-butyl N-[(1R)-1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate?

The InChIKey is GOXOWFQIMVVUFJ-KWCCSABGSA-N. The full InChI is InChI=1S/C23H32FN5O4/c1-12-18-16(20(30)29(25)22(32)28(18)15-6-7-15)10-17(24)19(12)27-9-8-14(11-27)13(2)26-21(31)33-23(3,4)5/h10,13-15H,6-9,11,25H2,1-5H3,(H,26,31)/t13-,14?/m1/s1.

What are the key properties of tert-butyl N-[(1R)-1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate?

tert-butyl N-[(1R)-1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate has a molecular weight of 461.54 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate is sourced from PubChem (CID 69074390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).