tert-butyl N-[(1S)-1-[(3R)-1-(1-cyclopropyl-6-fluoro-4-hydroxy-3,8-dimethyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate

C25H34FN3O4 — CID 130287826

About tert-butyl N-[(1S)-1-[(3R)-1-(1-cyclopropyl-6-fluoro-4-hydroxy-3,8-dimethyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate

tert-butyl N-[(1S)-1-[(3R)-1-(1-cyclopropyl-6-fluoro-4-hydroxy-3,8-dimethyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate (PubChem CID 130287826) has the molecular formula C25H34FN3O4 and a molecular weight of 459.56 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(3R)-1-(1-cyclopropyl-6-fluoro-4-hydroxy-3,8-dimethyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[(3R)-1-(1-cyclopropyl-6-fluoro-4-hydroxy-3,8-dimethyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate
• PubChem CID: 130287826
• Molecular Formula: C25H34FN3O4
• Molecular Weight: 459.56 g/mol
• Exact Mass: 459.25
• IUPAC Name: tert-butyl N-[(1S)-1-[(3R)-1-(1-cyclopropyl-6-fluoro-4-hydroxy-3,8-dimethyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate
• SMILES: Cc1c(O)c2cc(F)c(N3CC[C@@H]([C@H](C)NC(=O)OC(C)(C)C)C3)c(C)c2n(C2CC2)c1=O
• InChI: InChI=1S/C25H34FN3O4/c1-13-20-18(22(30)14(2)23(31)29(20)17-7-8-17)11-19(26)21(13)28-10-9-16(12-28)15(3)27-24(32)33-25(4,5)6/h11,15-17,30H,7-10,12H2,1-6H3,(H,27,32)/t15-,16+/m0/s1
• InChIKey: ACYUCHSSQDTYKX-JKSUJKDBSA-N
• XLogP: 4.54
• TPSA: 83.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.56
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(1S)-1-[(3R)-1-(1-cyclopropyl-6-fluoro-4-hydroxy-3,8-dimethyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate (CID 130287826) is tert-butyl N-[(1S)-1-[(3R)-1-(1-cyclopropyl-6-fluoro-4-hydroxy-3,8-dimethyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[(1S)-1-[(3R)-1-(1-cyclopropyl-6-fluoro-4-hydroxy-3,8-dimethyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate is Cc1c(O)c2cc(F)c(N3CC[C@@H]([C@H](C)NC(=O)OC(C)(C)C)C3)c(C)c2n(C2CC2)c1=O.

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

The InChIKey is ACYUCHSSQDTYKX-JKSUJKDBSA-N. The full InChI is InChI=1S/C25H34FN3O4/c1-13-20-18(22(30)14(2)23(31)29(20)17-7-8-17)11-19(26)21(13)28-10-9-16(12-28)15(3)27-24(32)33-25(4,5)6/h11,15-17,30H,7-10,12H2,1-6H3,(H,27,32)/t15-,16+/m0/s1.

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

tert-butyl N-[(1S)-1-[(3R)-1-(1-cyclopropyl-6-fluoro-4-hydroxy-3,8-dimethyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate has a molecular weight of 459.56 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-[(3R)-1-(1-cyclopropyl-6-fluoro-4-hydroxy-3,8-dimethyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate is sourced from PubChem (CID 130287826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).