1-azabicyclo[2.2.2]octan-3-yl N-[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl]carbamate

C23H30F2N2O3 — CID 66558333

IUPAC1-azabicyclo[2.2.2]octan-3-yl N-[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl]carbamate
SMILESO=C(NC1(c2ccc(OC3CCC(F)(F)CC3)cc2)CC1)OC1CN2CCC1CC2
InChIInChI=1S/C23H30F2N2O3/c24-23(25)9-5-19(6-10-23)29-18-3-1-17(2-4-18)22(11-12-22)26-21(28)30-20-15-27-13-7-16(20)8-14-27/h1-4,16,19-20H,5-15H2,(H,26,28)
InChIKeyYTWJZULCPRXMPW-UHFFFAOYSA-N
MW420.50 g/mol
LogP4.45
Rot. Bonds5

About 1-azabicyclo[2.2.2]octan-3-yl N-[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl]carbamate

1-azabicyclo[2.2.2]octan-3-yl N-[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl]carbamate (PubChem CID 66558333) has the molecular formula C23H30F2N2O3 and a molecular weight of 420.50 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl]carbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl N-[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl]carbamate
PubChem CID66558333
Molecular FormulaC23H30F2N2O3
Molecular Weight420.50 g/mol
Exact Mass420.22
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl N-[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl]carbamate
SMILESO=C(NC1(c2ccc(OC3CCC(F)(F)CC3)cc2)CC1)OC1CN2CCC1CC2
InChIInChI=1S/C23H30F2N2O3/c24-23(25)9-5-19(6-10-23)29-18-3-1-17(2-4-18)22(11-12-22)26-21(28)30-20-15-27-13-7-16(20)8-14-27/h1-4,16,19-20H,5-15H2,(H,26,28)
InChIKeyYTWJZULCPRXMPW-UHFFFAOYSA-N
XLogP4.45
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-azabicyclo[2.2.2]octan-3-yl N-[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl]carbamate with MolForge

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Related Compounds

1-azabicyclo[2.2.2]octan-3-yl (1S)-1-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164611575
1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(4-cyclopropyloxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164615248
1-azabicyclo[2.2.2]octan-3-yl N-[1-[3-(4-fluorophenoxy)phenyl]cyclopropyl]carbamate
CID 66558160
1-azabicyclo[2.2.2]octan-3-yl N-[1-[4-(4-fluoro-3-methoxyphenyl)phenyl]cyclopropyl]carbamate
CID 66558162
[4-[4-(1-Azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]-cyclohexylmethanamine;2,2,2-trifluoroacetic acid
CID 69432371
[(3R)-3-(3-fluorophenyl)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]carbamate
CID 89571356
[1-[4-(4,4-Difluorocyclohexyl)oxyphenyl]cyclopropyl]carbamic acid
CID 90386211
4-(Cyclopropylmethyl)-3-[[4-(difluoromethoxy)phenyl]methyl]-4-[(4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 90423737
[2-(1-Azabicyclo[2.2.2]octan-3-yl)-1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl] carbamate
CID 117738364
[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl] N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate
CID 123698953
octan-3-yl N-[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl]carbamate
CID 150959779
4-(Cyclopropylmethyl)-4-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 152105411

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl]carbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl]carbamate (CID 66558333) is 1-azabicyclo[2.2.2]octan-3-yl N-[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl]carbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl]carbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl]carbamate is O=C(NC1(c2ccc(OC3CCC(F)(F)CC3)cc2)CC1)OC1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl]carbamate?
The InChIKey is YTWJZULCPRXMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N2O3/c24-23(25)9-5-19(6-10-23)29-18-3-1-17(2-4-18)22(11-12-22)26-21(28)30-20-15-27-13-7-16(20)8-14-27/h1-4,16,19-20H,5-15H2,(H,26,28).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl]carbamate?
1-azabicyclo[2.2.2]octan-3-yl N-[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl]carbamate has a molecular weight of 420.50 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl N-[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl]carbamate is sourced from PubChem (CID 66558333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).