tert-butyl (1R,5S)-9-[(4,4-difluorocyclohexyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate

C18H30F2N2O3 — CID 162725860

IUPACtert-butyl (1R,5S)-9-[(4,4-difluorocyclohexyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2COC[C@@H](C1)N2CC1CCC(F)(F)CC1
InChIInChI=1S/C18H30F2N2O3/c1-17(2,3)25-16(23)21-9-14-11-24-12-15(10-21)22(14)8-13-4-6-18(19,20)7-5-13/h13-15H,4-12H2,1-3H3/t14-,15+
InChIKeyHOHWPMWSBFRFSU-GASCZTMLSA-N
MW360.45 g/mol
LogP3.13
Rot. Bonds2

About tert-butyl (1R,5S)-9-[(4,4-difluorocyclohexyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate

tert-butyl (1R,5S)-9-[(4,4-difluorocyclohexyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 162725860) has the molecular formula C18H30F2N2O3 and a molecular weight of 360.45 g/mol. Its IUPAC name is tert-butyl (1R,5S)-9-[(4,4-difluorocyclohexyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-9-[(4,4-difluorocyclohexyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID162725860
Molecular FormulaC18H30F2N2O3
Molecular Weight360.45 g/mol
Exact Mass360.22
IUPAC Nametert-butyl (1R,5S)-9-[(4,4-difluorocyclohexyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2COC[C@@H](C1)N2CC1CCC(F)(F)CC1
InChIInChI=1S/C18H30F2N2O3/c1-17(2,3)25-16(23)21-9-14-11-24-12-15(10-21)22(14)8-13-4-6-18(19,20)7-5-13/h13-15H,4-12H2,1-3H3/t14-,15+
InChIKeyHOHWPMWSBFRFSU-GASCZTMLSA-N
XLogP3.13
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1R,5S)-9-[(4,4-difluorocyclohexyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carboxylate
CID 156856654
tert-butyl 9-hydroxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 158576626
tert-butyl 8-cyclopropyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane
CID 153403871
tert-butyl 4-[4-(oxetan-3-yl)piperazin-1-yl]piperidine-1-carboxylate
CID 146498115
4-O-tert-butyl 1-O-(4,4-difluorocyclohexyl) piperazine-1,4-dicarboxylate
CID 174244942
tert-butyl 3-oxa-8-azabicyclo[4.3.1]decane-8-carboxylate
CID 91576218
tert-butyl 5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 90224767
tert-butyl 8-[5-[2-(4,4-difluorocyclohexyl)acetyl]-7,7-dimethyl-4,6-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 170947556
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl 3-[3-(aminomethyl)azetidin-1-yl]azetidine-1-carboxylate
CID 129317740
tert-butyl (3S)-3-methyl-4-(oxetan-3-yl)piperazine-1-carboxylate
CID 138543980
tert-butyl (3R)-3-methyl-4-(oxetan-3-yl)piperazine-1-carboxylate
CID 138550018

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-9-[(4,4-difluorocyclohexyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-9-[(4,4-difluorocyclohexyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate (CID 162725860) is tert-butyl (1R,5S)-9-[(4,4-difluorocyclohexyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-9-[(4,4-difluorocyclohexyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-9-[(4,4-difluorocyclohexyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2COC[C@@H](C1)N2CC1CCC(F)(F)CC1.
What is the InChIKey of tert-butyl (1R,5S)-9-[(4,4-difluorocyclohexyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is HOHWPMWSBFRFSU-GASCZTMLSA-N. The full InChI is InChI=1S/C18H30F2N2O3/c1-17(2,3)25-16(23)21-9-14-11-24-12-15(10-21)22(14)8-13-4-6-18(19,20)7-5-13/h13-15H,4-12H2,1-3H3/t14-,15+.
What are the key properties of tert-butyl (1R,5S)-9-[(4,4-difluorocyclohexyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
tert-butyl (1R,5S)-9-[(4,4-difluorocyclohexyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-9-[(4,4-difluorocyclohexyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 162725860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).