tert-butyl N-[2-[[2-[[(3R)-1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate

C27H30F3N5O8 — CID 69212304

About tert-butyl N-[2-[[2-[[(3R)-1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[2-[[2-[[(3R)-1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate (PubChem CID 69212304) has the molecular formula C27H30F3N5O8 and a molecular weight of 609.56 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[[(3R)-1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-[[(3R)-1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
• PubChem CID: 69212304
• Molecular Formula: C27H30F3N5O8
• Molecular Weight: 609.56 g/mol
• Exact Mass: 609.20
• IUPAC Name: tert-butyl N-[2-[[2-[[(3R)-1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2cc3c(cc2[N+](=O)[O-])OCO3)C1
• InChI: InChI=1S/C27H30F3N5O8/c1-26(2,3)43-25(38)33-19-5-4-16(27(28,29)30)9-18(19)24(37)31-11-23(36)32-17-6-7-34(13-17)12-15-8-21-22(42-14-41-21)10-20(15)35(39)40/h4-5,8-10,17H,6-7,11-14H2,1-3H3,(H,31,37)(H,32,36)(H,33,38)/t17-/m1/s1
• InChIKey: LFQCJLDTGCWIIH-QGZVFWFLSA-N
• XLogP: 3.81
• TPSA: 161.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.56
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[[(3R)-1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[2-[[(3R)-1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate (CID 69212304) is tert-butyl N-[2-[[2-[[(3R)-1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[2-[[(3R)-1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[2-[[(3R)-1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2cc3c(cc2[N+](=O)[O-])OCO3)C1.

What is the InChIKey of tert-butyl N-[2-[[2-[[(3R)-1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate?

The InChIKey is LFQCJLDTGCWIIH-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H30F3N5O8/c1-26(2,3)43-25(38)33-19-5-4-16(27(28,29)30)9-18(19)24(37)31-11-23(36)32-17-6-7-34(13-17)12-15-8-21-22(42-14-41-21)10-20(15)35(39)40/h4-5,8-10,17H,6-7,11-14H2,1-3H3,(H,31,37)(H,32,36)(H,33,38)/t17-/m1/s1.

What are the key properties of tert-butyl N-[2-[[2-[[(3R)-1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate?

tert-butyl N-[2-[[2-[[(3R)-1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 609.56 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-[[(3R)-1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 69212304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).