tert-butyl N-[(2R)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate;fluoroform;2-methylsulfanyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole

C23H31F5N4O3S — CID 144979124

IUPACtert-butyl N-[(2R)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate;fluoroform;2-methylsulfanyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole
SMILESCC(C)(C)OC(=O)NC1CCCO[C@@H]1c1cc(F)ccc1F.CSn1cc2c(n1)CNC2.FC(F)F
InChIInChI=1S/C16H21F2NO3.C6H9N3S.CHF3/c1-16(2,3)22-15(20)19-13-5-4-8-21-14(13)11-9-10(17)6-7-12(11)18;1-10-9-4-5-2-7-3-6(5)8-9;2-1(3)4/h6-7,9,13-14H,4-5,8H2,1-3H3,(H,19,20);4,7H,2-3H2,1H3;1H/t13?,14-;;/m1../s1
InChIKeyMYOAGZHUJYEIEA-RNPIIYMOSA-N
MW538.58 g/mol
LogP5.50
Rot. Bonds3

About tert-butyl N-[(2R)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate;fluoroform;2-methylsulfanyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole

tert-butyl N-[(2R)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate;fluoroform;2-methylsulfanyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole (PubChem CID 144979124) has the molecular formula C23H31F5N4O3S and a molecular weight of 538.58 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate;fluoroform;2-methylsulfanyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate;fluoroform;2-methylsulfanyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole
PubChem CID144979124
Molecular FormulaC23H31F5N4O3S
Molecular Weight538.58 g/mol
Exact Mass538.20
IUPAC Nametert-butyl N-[(2R)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate;fluoroform;2-methylsulfanyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole
SMILESCC(C)(C)OC(=O)NC1CCCO[C@@H]1c1cc(F)ccc1F.CSn1cc2c(n1)CNC2.FC(F)F
InChIInChI=1S/C16H21F2NO3.C6H9N3S.CHF3/c1-16(2,3)22-15(20)19-13-5-4-8-21-14(13)11-9-10(17)6-7-12(11)18;1-10-9-4-5-2-7-3-6(5)8-9;2-1(3)4/h6-7,9,13-14H,4-5,8H2,1-3H3,(H,19,20);4,7H,2-3H2,1H3;1H/t13?,14-;;/m1../s1
InChIKeyMYOAGZHUJYEIEA-RNPIIYMOSA-N
XLogP5.50
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.58
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate;fluoroform;2-methylsulfanyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole?
The IUPAC name of tert-butyl N-[(2R)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate;fluoroform;2-methylsulfanyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole (CID 144979124) is tert-butyl N-[(2R)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate;fluoroform;2-methylsulfanyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole.
What is the SMILES notation for tert-butyl N-[(2R)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate;fluoroform;2-methylsulfanyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole?
The canonical SMILES for tert-butyl N-[(2R)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate;fluoroform;2-methylsulfanyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole is CC(C)(C)OC(=O)NC1CCCO[C@@H]1c1cc(F)ccc1F.CSn1cc2c(n1)CNC2.FC(F)F.
What is the InChIKey of tert-butyl N-[(2R)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate;fluoroform;2-methylsulfanyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole?
The InChIKey is MYOAGZHUJYEIEA-RNPIIYMOSA-N. The full InChI is InChI=1S/C16H21F2NO3.C6H9N3S.CHF3/c1-16(2,3)22-15(20)19-13-5-4-8-21-14(13)11-9-10(17)6-7-12(11)18;1-10-9-4-5-2-7-3-6(5)8-9;2-1(3)4/h6-7,9,13-14H,4-5,8H2,1-3H3,(H,19,20);4,7H,2-3H2,1H3;1H/t13?,14-;;/m1../s1.
What are the key properties of tert-butyl N-[(2R)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate;fluoroform;2-methylsulfanyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole?
tert-butyl N-[(2R)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate;fluoroform;2-methylsulfanyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole has a molecular weight of 538.58 g/mol, XLogP of 5.50, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate;fluoroform;2-methylsulfanyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole is sourced from PubChem (CID 144979124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).