tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C22H29N5O7S — CID 122627471

About tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 122627471) has the molecular formula C22H29N5O7S and a molecular weight of 507.57 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 122627471
• Molecular Formula: C22H29N5O7S
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.18
• IUPAC Name: tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(=O)NC[C@H]1CN(S(=O)(=O)c2cnn3c2OCCC3)c2cc(NC(=O)OC(C)(C)C)ccc2O1
• InChI: InChI=1S/C22H29N5O7S/c1-14(28)23-11-16-13-27(35(30,31)19-12-24-26-8-5-9-32-20(19)26)17-10-15(6-7-18(17)33-16)25-21(29)34-22(2,3)4/h6-7,10,12,16H,5,8-9,11,13H2,1-4H3,(H,23,28)(H,25,29)/t16-/m0/s1
• InChIKey: FNBMEGKKOXVRDJ-INIZCTEOSA-N
• XLogP: 2.11
• TPSA: 141.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 122627471) is tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(=O)NC[C@H]1CN(S(=O)(=O)c2cnn3c2OCCC3)c2cc(NC(=O)OC(C)(C)C)ccc2O1.

What is the InChIKey of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is FNBMEGKKOXVRDJ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29N5O7S/c1-14(28)23-11-16-13-27(35(30,31)19-12-24-26-8-5-9-32-20(19)26)17-10-15(6-7-18(17)33-16)25-21(29)34-22(2,3)4/h6-7,10,12,16H,5,8-9,11,13H2,1-4H3,(H,23,28)(H,25,29)/t16-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 507.57 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 122627471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).