tert-butyl (1S,4S)-5-(4-acetyl-3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C18H23ClN2O3 — CID 66877515

IUPACtert-butyl (1S,4S)-5-(4-acetyl-3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(=O)c1ccc(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C18H23ClN2O3/c1-11(22)15-6-5-12(8-16(15)19)20-9-14-7-13(20)10-21(14)17(23)24-18(2,3)4/h5-6,8,13-14H,7,9-10H2,1-4H3/t13-,14-/m0/s1
InChIKeyNRKXWKXNSOOMBD-KBPBESRZSA-N
MW350.85 g/mol
LogP3.74
Rot. Bonds2

About tert-butyl (1S,4S)-5-(4-acetyl-3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-(4-acetyl-3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 66877515) has the molecular formula C18H23ClN2O3 and a molecular weight of 350.85 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-(4-acetyl-3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-(4-acetyl-3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID66877515
Molecular FormulaC18H23ClN2O3
Molecular Weight350.85 g/mol
Exact Mass350.14
IUPAC Nametert-butyl (1S,4S)-5-(4-acetyl-3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(=O)c1ccc(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C18H23ClN2O3/c1-11(22)15-6-5-12(8-16(15)19)20-9-14-7-13(20)10-21(14)17(23)24-18(2,3)4/h5-6,8,13-14H,7,9-10H2,1-4H3/t13-,14-/m0/s1
InChIKeyNRKXWKXNSOOMBD-KBPBESRZSA-N
XLogP3.74
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1S,4S)-5-(4-acetyl-3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,4R)-5-(4-acetyl-3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177948
tert-butyl (1R,4R)-5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 58388811
tert-butyl 5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 73320620
tert-butyl 5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59410313
tert-butyl (1S)-5-(3-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 143666620
tert-butyl (1S,4S)-5-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66629727
tert-butyl (1S,4S)-5-(4-phenylmethoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166525680
tert-butyl (1S,4S)-5-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 90909826
tert-butyl 5-carbonochloridoyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 142456340
tert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66939922
tert-butyl 5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 122652673
tert-butyl (1S,4R)-5-(5-amino-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 155222967

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-(4-acetyl-3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-5-(4-acetyl-3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 66877515) is tert-butyl (1S,4S)-5-(4-acetyl-3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-5-(4-acetyl-3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-5-(4-acetyl-3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(=O)c1ccc(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)cc1Cl.
What is the InChIKey of tert-butyl (1S,4S)-5-(4-acetyl-3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is NRKXWKXNSOOMBD-KBPBESRZSA-N. The full InChI is InChI=1S/C18H23ClN2O3/c1-11(22)15-6-5-12(8-16(15)19)20-9-14-7-13(20)10-21(14)17(23)24-18(2,3)4/h5-6,8,13-14H,7,9-10H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-(4-acetyl-3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S)-5-(4-acetyl-3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 350.85 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-5-(4-acetyl-3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 66877515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).