2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethylcarbamic acid

C18H24F3N3O4S — CID 90717142

IUPAC2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethylcarbamic acid
SMILESN[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2S(=O)(=O)CCNC(=O)O
InChIInChI=1S/C18H24F3N3O4S/c19-14-9-16(21)15(20)7-10(14)8-17(22)11-5-12-1-2-13(6-11)24(12)29(27,28)4-3-23-18(25)26/h7,9,11-13,17,23H,1-6,8,22H2,(H,25,26)/t11?,12?,13?,17-/m1/s1
InChIKeyGSKVFABNOSGNNA-QYWFDRRHSA-N
MW435.47 g/mol
LogP1.81
Rot. Bonds7

About 2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethylcarbamic acid

2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethylcarbamic acid (PubChem CID 90717142) has the molecular formula C18H24F3N3O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is 2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethylcarbamic acid
PubChem CID90717142
Molecular FormulaC18H24F3N3O4S
Molecular Weight435.47 g/mol
Exact Mass435.14
IUPAC Name2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethylcarbamic acid
SMILESN[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2S(=O)(=O)CCNC(=O)O
InChIInChI=1S/C18H24F3N3O4S/c19-14-9-16(21)15(20)7-10(14)8-17(22)11-5-12-1-2-13(6-11)24(12)29(27,28)4-3-23-18(25)26/h7,9,11-13,17,23H,1-6,8,22H2,(H,25,26)/t11?,12?,13?,17-/m1/s1
InChIKeyGSKVFABNOSGNNA-QYWFDRRHSA-N
XLogP1.81
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethylcarbamic acid?
The IUPAC name of 2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethylcarbamic acid (CID 90717142) is 2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethylcarbamic acid.
What is the SMILES notation for 2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethylcarbamic acid?
The canonical SMILES for 2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethylcarbamic acid is N[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2S(=O)(=O)CCNC(=O)O.
What is the InChIKey of 2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethylcarbamic acid?
The InChIKey is GSKVFABNOSGNNA-QYWFDRRHSA-N. The full InChI is InChI=1S/C18H24F3N3O4S/c19-14-9-16(21)15(20)7-10(14)8-17(22)11-5-12-1-2-13(6-11)24(12)29(27,28)4-3-23-18(25)26/h7,9,11-13,17,23H,1-6,8,22H2,(H,25,26)/t11?,12?,13?,17-/m1/s1.
What are the key properties of 2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethylcarbamic acid?
2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethylcarbamic acid has a molecular weight of 435.47 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethylcarbamic acid is sourced from PubChem (CID 90717142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).