tert-butyl 9-(4-chlorobenzoyl)oxy-3-thia-7-azabicyclo[3.3.1]nonane-7-carboxylate

C19H24ClNO4S — CID 18504727

IUPACtert-butyl 9-(4-chlorobenzoyl)oxy-3-thia-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CSCC(C1)C2OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H24ClNO4S/c1-19(2,3)25-18(23)21-8-13-10-26-11-14(9-21)16(13)24-17(22)12-4-6-15(20)7-5-12/h4-7,13-14,16H,8-11H2,1-3H3
InChIKeyYMCAJLJJTNQBKK-UHFFFAOYSA-N
MW397.92 g/mol
LogP4.10
Rot. Bonds2

About tert-butyl 9-(4-chlorobenzoyl)oxy-3-thia-7-azabicyclo[3.3.1]nonane-7-carboxylate

tert-butyl 9-(4-chlorobenzoyl)oxy-3-thia-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 18504727) has the molecular formula C19H24ClNO4S and a molecular weight of 397.92 g/mol. Its IUPAC name is tert-butyl 9-(4-chlorobenzoyl)oxy-3-thia-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(4-chlorobenzoyl)oxy-3-thia-7-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID18504727
Molecular FormulaC19H24ClNO4S
Molecular Weight397.92 g/mol
Exact Mass397.11
IUPAC Nametert-butyl 9-(4-chlorobenzoyl)oxy-3-thia-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CSCC(C1)C2OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H24ClNO4S/c1-19(2,3)25-18(23)21-8-13-10-26-11-14(9-21)16(13)24-17(22)12-4-6-15(20)7-5-12/h4-7,13-14,16H,8-11H2,1-3H3
InChIKeyYMCAJLJJTNQBKK-UHFFFAOYSA-N
XLogP4.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.92
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[(4-chlorophenyl)methyl-methylamino]azetidine-1-carboxylate
CID 166358344
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
tert-butyl (1R,6S)-6-(4-chlorophenyl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124561978
tert-butyl 2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;5-[(4-chlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 162120116
tert-butyl (3aR,6aS)-3-(4-chlorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate
CID 68971123
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083
(3R,4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51421903
4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 3312502
(3S,4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762112
(4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 70890494
5-[bis(4-chlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 158002152
tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 58748194

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(4-chlorobenzoyl)oxy-3-thia-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of tert-butyl 9-(4-chlorobenzoyl)oxy-3-thia-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 18504727) is tert-butyl 9-(4-chlorobenzoyl)oxy-3-thia-7-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 9-(4-chlorobenzoyl)oxy-3-thia-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 9-(4-chlorobenzoyl)oxy-3-thia-7-azabicyclo[3.3.1]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CC2CSCC(C1)C2OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 9-(4-chlorobenzoyl)oxy-3-thia-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is YMCAJLJJTNQBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO4S/c1-19(2,3)25-18(23)21-8-13-10-26-11-14(9-21)16(13)24-17(22)12-4-6-15(20)7-5-12/h4-7,13-14,16H,8-11H2,1-3H3.
What are the key properties of tert-butyl 9-(4-chlorobenzoyl)oxy-3-thia-7-azabicyclo[3.3.1]nonane-7-carboxylate?
tert-butyl 9-(4-chlorobenzoyl)oxy-3-thia-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 397.92 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(4-chlorobenzoyl)oxy-3-thia-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 18504727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).