(7S)-N-[(1-fluorocyclopropyl)methyl]-7-(fluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxamide

C12H19F2N3O3S — CID 170194154

IUPAC(7S)-N-[(1-fluorocyclopropyl)methyl]-7-(fluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxamide
SMILESO=C(NCC1(F)CC1)N1C[C@@H](NS(=O)(=O)CF)C2(CC2)C1
InChIInChI=1S/C12H19F2N3O3S/c13-8-21(19,20)16-9-5-17(7-11(9)1-2-11)10(18)15-6-12(14)3-4-12/h9,16H,1-8H2,(H,15,18)/t9-/m1/s1
InChIKeyNEICZUKDQZIKKT-SECBINFHSA-N
MW323.37 g/mol
LogP0.51
Rot. Bonds5

About (7S)-N-[(1-fluorocyclopropyl)methyl]-7-(fluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxamide

(7S)-N-[(1-fluorocyclopropyl)methyl]-7-(fluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxamide (PubChem CID 170194154) has the molecular formula C12H19F2N3O3S and a molecular weight of 323.37 g/mol. Its IUPAC name is (7S)-N-[(1-fluorocyclopropyl)methyl]-7-(fluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxamide.

Molecular Properties

Compound Name(7S)-N-[(1-fluorocyclopropyl)methyl]-7-(fluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxamide
PubChem CID170194154
Molecular FormulaC12H19F2N3O3S
Molecular Weight323.37 g/mol
Exact Mass323.11
IUPAC Name(7S)-N-[(1-fluorocyclopropyl)methyl]-7-(fluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxamide
SMILESO=C(NCC1(F)CC1)N1C[C@@H](NS(=O)(=O)CF)C2(CC2)C1
InChIInChI=1S/C12H19F2N3O3S/c13-8-21(19,20)16-9-5-17(7-11(9)1-2-11)10(18)15-6-12(14)3-4-12/h9,16H,1-8H2,(H,15,18)/t9-/m1/s1
InChIKeyNEICZUKDQZIKKT-SECBINFHSA-N
XLogP0.51
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7S)-N-[(1-fluorocyclopropyl)methyl]-7-(fluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxamide?
The IUPAC name of (7S)-N-[(1-fluorocyclopropyl)methyl]-7-(fluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxamide (CID 170194154) is (7S)-N-[(1-fluorocyclopropyl)methyl]-7-(fluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxamide.
What is the SMILES notation for (7S)-N-[(1-fluorocyclopropyl)methyl]-7-(fluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxamide?
The canonical SMILES for (7S)-N-[(1-fluorocyclopropyl)methyl]-7-(fluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxamide is O=C(NCC1(F)CC1)N1C[C@@H](NS(=O)(=O)CF)C2(CC2)C1.
What is the InChIKey of (7S)-N-[(1-fluorocyclopropyl)methyl]-7-(fluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxamide?
The InChIKey is NEICZUKDQZIKKT-SECBINFHSA-N. The full InChI is InChI=1S/C12H19F2N3O3S/c13-8-21(19,20)16-9-5-17(7-11(9)1-2-11)10(18)15-6-12(14)3-4-12/h9,16H,1-8H2,(H,15,18)/t9-/m1/s1.
What are the key properties of (7S)-N-[(1-fluorocyclopropyl)methyl]-7-(fluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxamide?
(7S)-N-[(1-fluorocyclopropyl)methyl]-7-(fluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxamide has a molecular weight of 323.37 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[(1-fluorocyclopropyl)methyl]-7-(fluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxamide is sourced from PubChem (CID 170194154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).