[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-[3-(difluoromethyl)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid

C27H30F2N2O2 — CID 175568868

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-[3-(difluoromethyl)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
SMILESO=C(O)N(C1c2ccc(-c3cccc(C(F)F)c3)cc2CCC12CC2)[C@@H]1CN2CCC1CC2
InChIInChI=1S/C27H30F2N2O2/c28-25(29)21-3-1-2-18(15-21)19-4-5-22-20(14-19)6-9-27(10-11-27)24(22)31(26(32)33)23-16-30-12-7-17(23)8-13-30/h1-5,14-15,17,23-25H,6-13,16H2,(H,32,33)/t23-,24?/m1/s1
InChIKeySVXJUYOPBDEHIY-MIHMCVIASA-N
MW452.55 g/mol
LogP6.13
Rot. Bonds4

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-[3-(difluoromethyl)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid

[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-[3-(difluoromethyl)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid (PubChem CID 175568868) has the molecular formula C27H30F2N2O2 and a molecular weight of 452.55 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-[3-(difluoromethyl)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-[3-(difluoromethyl)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
PubChem CID175568868
Molecular FormulaC27H30F2N2O2
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-[3-(difluoromethyl)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
SMILESO=C(O)N(C1c2ccc(-c3cccc(C(F)F)c3)cc2CCC12CC2)[C@@H]1CN2CCC1CC2
InChIInChI=1S/C27H30F2N2O2/c28-25(29)21-3-1-2-18(15-21)19-4-5-22-20(14-19)6-9-27(10-11-27)24(22)31(26(32)33)23-16-30-12-7-17(23)8-13-30/h1-5,14-15,17,23-25H,6-13,16H2,(H,32,33)/t23-,24?/m1/s1
InChIKeySVXJUYOPBDEHIY-MIHMCVIASA-N
XLogP6.13
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-[3-(difluoromethyl)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-[3-(difluoromethyl)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-[3-(difluoromethyl)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid (CID 175568868) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-[3-(difluoromethyl)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-[3-(difluoromethyl)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-[3-(difluoromethyl)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid is O=C(O)N(C1c2ccc(-c3cccc(C(F)F)c3)cc2CCC12CC2)[C@@H]1CN2CCC1CC2.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-[3-(difluoromethyl)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?
The InChIKey is SVXJUYOPBDEHIY-MIHMCVIASA-N. The full InChI is InChI=1S/C27H30F2N2O2/c28-25(29)21-3-1-2-18(15-21)19-4-5-22-20(14-19)6-9-27(10-11-27)24(22)31(26(32)33)23-16-30-12-7-17(23)8-13-30/h1-5,14-15,17,23-25H,6-13,16H2,(H,32,33)/t23-,24?/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-[3-(difluoromethyl)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-[3-(difluoromethyl)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid has a molecular weight of 452.55 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-[3-(difluoromethyl)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid is sourced from PubChem (CID 175568868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).