tert-butyl N-[(3S)-1-[4-(5-fluoro-2-pyridinyl)-2,3-dihydroquinoxaline-1-carbonyl]pyrrolidin-3-yl]carbamate

C23H28FN5O3 — CID 170445975

About tert-butyl N-[(3S)-1-[4-(5-fluoro-2-pyridinyl)-2,3-dihydroquinoxaline-1-carbonyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[4-(5-fluoro-2-pyridinyl)-2,3-dihydroquinoxaline-1-carbonyl]pyrrolidin-3-yl]carbamate (PubChem CID 170445975) has the molecular formula C23H28FN5O3 and a molecular weight of 441.51 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[4-(5-fluoro-2-pyridinyl)-2,3-dihydroquinoxaline-1-carbonyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[4-(5-fluoro-2-pyridinyl)-2,3-dihydroquinoxaline-1-carbonyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 170445975
• Molecular Formula: C23H28FN5O3
• Molecular Weight: 441.51 g/mol
• Exact Mass: 441.22
• IUPAC Name: tert-butyl N-[(3S)-1-[4-(5-fluoro-2-pyridinyl)-2,3-dihydroquinoxaline-1-carbonyl]pyrrolidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)N2CCN(c3ccc(F)cn3)c3ccccc32)C1
• InChI: InChI=1S/C23H28FN5O3/c1-23(2,3)32-21(30)26-17-10-11-27(15-17)22(31)29-13-12-28(18-6-4-5-7-19(18)29)20-9-8-16(24)14-25-20/h4-9,14,17H,10-13,15H2,1-3H3,(H,26,30)/t17-/m0/s1
• InChIKey: ZBTQRDDFNGZGAP-KRWDZBQOSA-N
• XLogP: 3.90
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.51
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[4-(5-fluoro-2-pyridinyl)-2,3-dihydroquinoxaline-1-carbonyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[4-(5-fluoro-2-pyridinyl)-2,3-dihydroquinoxaline-1-carbonyl]pyrrolidin-3-yl]carbamate (CID 170445975) is tert-butyl N-[(3S)-1-[4-(5-fluoro-2-pyridinyl)-2,3-dihydroquinoxaline-1-carbonyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[4-(5-fluoro-2-pyridinyl)-2,3-dihydroquinoxaline-1-carbonyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[4-(5-fluoro-2-pyridinyl)-2,3-dihydroquinoxaline-1-carbonyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)N2CCN(c3ccc(F)cn3)c3ccccc32)C1.

What is the InChIKey of tert-butyl N-[(3S)-1-[4-(5-fluoro-2-pyridinyl)-2,3-dihydroquinoxaline-1-carbonyl]pyrrolidin-3-yl]carbamate?

The InChIKey is ZBTQRDDFNGZGAP-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28FN5O3/c1-23(2,3)32-21(30)26-17-10-11-27(15-17)22(31)29-13-12-28(18-6-4-5-7-19(18)29)20-9-8-16(24)14-25-20/h4-9,14,17H,10-13,15H2,1-3H3,(H,26,30)/t17-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[4-(5-fluoro-2-pyridinyl)-2,3-dihydroquinoxaline-1-carbonyl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[(3S)-1-[4-(5-fluoro-2-pyridinyl)-2,3-dihydroquinoxaline-1-carbonyl]pyrrolidin-3-yl]carbamate has a molecular weight of 441.51 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[4-(5-fluoro-2-pyridinyl)-2,3-dihydroquinoxaline-1-carbonyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 170445975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).