[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl] 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate

C15H21F2N3O2 — CID 154754246

IUPAC[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl] 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate
SMILESO=C(O[C@H]1CCN(CC(F)F)C1)c1n[nH]c2c1CCCCC2
InChIInChI=1S/C15H21F2N3O2/c16-13(17)9-20-7-6-10(8-20)22-15(21)14-11-4-2-1-3-5-12(11)18-19-14/h10,13H,1-9H2,(H,18,19)/t10-/m0/s1
InChIKeyAMPIMXJVSCLFSA-JTQLQIEISA-N
MW313.35 g/mol
LogP2.17
Rot. Bonds4

About [(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl] 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate

[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl] 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate (PubChem CID 154754246) has the molecular formula C15H21F2N3O2 and a molecular weight of 313.35 g/mol. Its IUPAC name is [(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl] 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate.

Molecular Properties

Compound Name[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl] 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate
PubChem CID154754246
Molecular FormulaC15H21F2N3O2
Molecular Weight313.35 g/mol
Exact Mass313.16
IUPAC Name[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl] 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate
SMILESO=C(O[C@H]1CCN(CC(F)F)C1)c1n[nH]c2c1CCCCC2
InChIInChI=1S/C15H21F2N3O2/c16-13(17)9-20-7-6-10(8-20)22-15(21)14-11-4-2-1-3-5-12(11)18-19-14/h10,13H,1-9H2,(H,18,19)/t10-/m0/s1
InChIKeyAMPIMXJVSCLFSA-JTQLQIEISA-N
XLogP2.17
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl] 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate?
The IUPAC name of [(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl] 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate (CID 154754246) is [(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl] 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate.
What is the SMILES notation for [(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl] 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate?
The canonical SMILES for [(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl] 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate is O=C(O[C@H]1CCN(CC(F)F)C1)c1n[nH]c2c1CCCCC2.
What is the InChIKey of [(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl] 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate?
The InChIKey is AMPIMXJVSCLFSA-JTQLQIEISA-N. The full InChI is InChI=1S/C15H21F2N3O2/c16-13(17)9-20-7-6-10(8-20)22-15(21)14-11-4-2-1-3-5-12(11)18-19-14/h10,13H,1-9H2,(H,18,19)/t10-/m0/s1.
What are the key properties of [(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl] 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate?
[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl] 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl] 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate is sourced from PubChem (CID 154754246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).