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

C27H31F3N4O6 — CID 54205273

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

tert-butyl N-[2-[[2-[[(3R)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate (PubChem CID 54205273) has the molecular formula C27H31F3N4O6 and a molecular weight of 564.56 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[[(3R)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-[[(3R)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
• PubChem CID: 54205273
• Molecular Formula: C27H31F3N4O6
• Molecular Weight: 564.56 g/mol
• Exact Mass: 564.22
• IUPAC Name: tert-butyl N-[2-[[2-[[(3R)-1-(1,3-benzodioxol-5-ylmethyl)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(Cc2ccc3c(c2)OCO3)C1
• InChI: InChI=1S/C27H31F3N4O6/c1-26(2,3)40-25(37)33-20-6-5-17(27(28,29)30)11-19(20)24(36)31-12-23(35)32-18-8-9-34(14-18)13-16-4-7-21-22(10-16)39-15-38-21/h4-7,10-11,18H,8-9,12-15H2,1-3H3,(H,31,36)(H,32,35)(H,33,37)/t18-/m1/s1
• InChIKey: PSBKCEBRSFZZHY-GOSISDBHSA-N
• XLogP: 3.90
• TPSA: 118.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.56
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-[[2-[[(3R)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate (CID 54205273) is tert-butyl N-[2-[[2-[[(3R)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[[2-[[(3R)-1-(1,3-benzodioxol-5-ylmethyl)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(Cc2ccc3c(c2)OCO3)C1.

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

The InChIKey is PSBKCEBRSFZZHY-GOSISDBHSA-N. The full InChI is InChI=1S/C27H31F3N4O6/c1-26(2,3)40-25(37)33-20-6-5-17(27(28,29)30)11-19(20)24(36)31-12-23(35)32-18-8-9-34(14-18)13-16-4-7-21-22(10-16)39-15-38-21/h4-7,10-11,18H,8-9,12-15H2,1-3H3,(H,31,36)(H,32,35)(H,33,37)/t18-/m1/s1.

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

tert-butyl N-[2-[[2-[[(3R)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 564.56 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-[[(3R)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 54205273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).