tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(5-methylsulfonyl-4,5,10-triazatricyclo[6.3.0.02,6]undeca-2(6),3-dien-10-yl)oxan-3-yl]carbamic acid

C25H32F2N4O5S — CID 150149515

IUPACtert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(5-methylsulfonyl-4,5,10-triazatricyclo[6.3.0.02,6]undeca-2(6),3-dien-10-yl)oxan-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1C[C@@H](N2CC3Cc4c(cnn4S(C)(=O)=O)C3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C25H32F2N4O5S/c1-25(2,3)30(24(32)33)22-9-16(13-36-23(22)17-8-15(26)5-6-20(17)27)29-11-14-7-21-18(19(14)12-29)10-28-31(21)37(4,34)35/h5-6,8,10,14,16,19,22-23H,7,9,11-13H2,1-4H3,(H,32,33)/t14?,16-,19?,22+,23-/m1/s1
InChIKeyFEYOUWBGBKKVFL-PMGFMSQGSA-N
MW538.62 g/mol
LogP3.22
Rot. Bonds4

About tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(5-methylsulfonyl-4,5,10-triazatricyclo[6.3.0.02,6]undeca-2(6),3-dien-10-yl)oxan-3-yl]carbamic acid

tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(5-methylsulfonyl-4,5,10-triazatricyclo[6.3.0.02,6]undeca-2(6),3-dien-10-yl)oxan-3-yl]carbamic acid (PubChem CID 150149515) has the molecular formula C25H32F2N4O5S and a molecular weight of 538.62 g/mol. Its IUPAC name is tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(5-methylsulfonyl-4,5,10-triazatricyclo[6.3.0.02,6]undeca-2(6),3-dien-10-yl)oxan-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(5-methylsulfonyl-4,5,10-triazatricyclo[6.3.0.02,6]undeca-2(6),3-dien-10-yl)oxan-3-yl]carbamic acid
PubChem CID150149515
Molecular FormulaC25H32F2N4O5S
Molecular Weight538.62 g/mol
Exact Mass538.21
IUPAC Nametert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(5-methylsulfonyl-4,5,10-triazatricyclo[6.3.0.02,6]undeca-2(6),3-dien-10-yl)oxan-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1C[C@@H](N2CC3Cc4c(cnn4S(C)(=O)=O)C3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C25H32F2N4O5S/c1-25(2,3)30(24(32)33)22-9-16(13-36-23(22)17-8-15(26)5-6-20(17)27)29-11-14-7-21-18(19(14)12-29)10-28-31(21)37(4,34)35/h5-6,8,10,14,16,19,22-23H,7,9,11-13H2,1-4H3,(H,32,33)/t14?,16-,19?,22+,23-/m1/s1
InChIKeyFEYOUWBGBKKVFL-PMGFMSQGSA-N
XLogP3.22
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.62
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(5-methylsulfonyl-4,5,10-triazatricyclo[6.3.0.02,6]undeca-2(6),3-dien-10-yl)oxan-3-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(5-methylsulfonyl-4,5,10-triazatricyclo[6.3.0.02,6]undeca-2(6),3-dien-10-yl)oxan-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(5-methylsulfonyl-4,5,10-triazatricyclo[6.3.0.02,6]undeca-2(6),3-dien-10-yl)oxan-3-yl]carbamic acid (CID 150149515) is tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(5-methylsulfonyl-4,5,10-triazatricyclo[6.3.0.02,6]undeca-2(6),3-dien-10-yl)oxan-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(5-methylsulfonyl-4,5,10-triazatricyclo[6.3.0.02,6]undeca-2(6),3-dien-10-yl)oxan-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(5-methylsulfonyl-4,5,10-triazatricyclo[6.3.0.02,6]undeca-2(6),3-dien-10-yl)oxan-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@H]1C[C@@H](N2CC3Cc4c(cnn4S(C)(=O)=O)C3C2)CO[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(5-methylsulfonyl-4,5,10-triazatricyclo[6.3.0.02,6]undeca-2(6),3-dien-10-yl)oxan-3-yl]carbamic acid?
The InChIKey is FEYOUWBGBKKVFL-PMGFMSQGSA-N. The full InChI is InChI=1S/C25H32F2N4O5S/c1-25(2,3)30(24(32)33)22-9-16(13-36-23(22)17-8-15(26)5-6-20(17)27)29-11-14-7-21-18(19(14)12-29)10-28-31(21)37(4,34)35/h5-6,8,10,14,16,19,22-23H,7,9,11-13H2,1-4H3,(H,32,33)/t14?,16-,19?,22+,23-/m1/s1.
What are the key properties of tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(5-methylsulfonyl-4,5,10-triazatricyclo[6.3.0.02,6]undeca-2(6),3-dien-10-yl)oxan-3-yl]carbamic acid?
tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(5-methylsulfonyl-4,5,10-triazatricyclo[6.3.0.02,6]undeca-2(6),3-dien-10-yl)oxan-3-yl]carbamic acid has a molecular weight of 538.62 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(5-methylsulfonyl-4,5,10-triazatricyclo[6.3.0.02,6]undeca-2(6),3-dien-10-yl)oxan-3-yl]carbamic acid is sourced from PubChem (CID 150149515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).