tert-butyl 2-[(2S)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C27H31F3N2O6S — CID 158942723

About tert-butyl 2-[(2S)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

tert-butyl 2-[(2S)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 158942723) has the molecular formula C27H31F3N2O6S and a molecular weight of 568.61 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2S)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• PubChem CID: 158942723
• Molecular Formula: C27H31F3N2O6S
• Molecular Weight: 568.61 g/mol
• Exact Mass: 568.19
• IUPAC Name: tert-butyl 2-[(2S)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• SMILES: CC(C)(C)OC(=O)Cc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CC(=O)NCC1CC1)O2
• InChI: InChI=1S/C27H31F3N2O6S/c1-26(2,3)38-25(34)12-18-9-10-23-22(11-18)32(16-20(37-23)14-24(33)31-15-17-7-8-17)39(35,36)21-6-4-5-19(13-21)27(28,29)30/h4-6,9-11,13,17,20H,7-8,12,14-16H2,1-3H3,(H,31,33)/t20-/m0/s1
• InChIKey: JKLJNCPTBPLQFU-FQEVSTJZSA-N
• XLogP: 4.46
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.61
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The IUPAC name of tert-butyl 2-[(2S)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 158942723) is tert-butyl 2-[(2S)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(2S)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The canonical SMILES for tert-butyl 2-[(2S)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is CC(C)(C)OC(=O)Cc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CC(=O)NCC1CC1)O2.

What is the InChIKey of tert-butyl 2-[(2S)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The InChIKey is JKLJNCPTBPLQFU-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H31F3N2O6S/c1-26(2,3)38-25(34)12-18-9-10-23-22(11-18)32(16-20(37-23)14-24(33)31-15-17-7-8-17)39(35,36)21-6-4-5-19(13-21)27(28,29)30/h4-6,9-11,13,17,20H,7-8,12,14-16H2,1-3H3,(H,31,33)/t20-/m0/s1.

What are the key properties of tert-butyl 2-[(2S)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

tert-butyl 2-[(2S)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 568.61 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2S)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 158942723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).