(2R)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one

C17H20ClN5O — CID 100662526

IUPAC(2R)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one
SMILESCC[C@H](C(=O)N1C[C@H]2CC[C@H]1C2)n1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H20ClN5O/c1-2-15(17(24)22-10-11-3-8-14(22)9-11)23-20-16(19-21-23)12-4-6-13(18)7-5-12/h4-7,11,14-15H,2-3,8-10H2,1H3/t11-,14-,15+/m0/s1
InChIKeyKTBRQOMOYSFKDS-TUKIKUTGSA-N
MW345.83 g/mol
LogP2.96
Rot. Bonds4

About (2R)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one

(2R)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one (PubChem CID 100662526) has the molecular formula C17H20ClN5O and a molecular weight of 345.83 g/mol. Its IUPAC name is (2R)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one.

Molecular Properties

Compound Name(2R)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one
PubChem CID100662526
Molecular FormulaC17H20ClN5O
Molecular Weight345.83 g/mol
Exact Mass345.14
IUPAC Name(2R)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one
SMILESCC[C@H](C(=O)N1C[C@H]2CC[C@H]1C2)n1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H20ClN5O/c1-2-15(17(24)22-10-11-3-8-14(22)9-11)23-20-16(19-21-23)12-4-6-13(18)7-5-12/h4-7,11,14-15H,2-3,8-10H2,1H3/t11-,14-,15+/m0/s1
InChIKeyKTBRQOMOYSFKDS-TUKIKUTGSA-N
XLogP2.96
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one with MolForge

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Related Compounds

2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-(2-methylpiperidin-1-yl)butan-1-one
CID 112809604
2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]butan-1-one
CID 56512012
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one
CID 120820212
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate
CID 55441302
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(2-piperidin-3-ylethyl)butanamide
CID 119558598
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N,N-dipropylbutanamide
CID 134022286
4-[[4-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoyl]piperazin-1-yl]methyl]benzamide
CID 112827487
3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoic acid
CID 119176861
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(3-ethoxypropyl)butanamide
CID 51253386
2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]butan-1-one
CID 112800579
(4-carbamoylphenyl)methyl (2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate
CID 26971559
N'-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoyl]benzohydrazide
CID 51246951

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one?
The IUPAC name of (2R)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one (CID 100662526) is (2R)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one.
What is the SMILES notation for (2R)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one?
The canonical SMILES for (2R)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one is CC[C@H](C(=O)N1C[C@H]2CC[C@H]1C2)n1nnc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of (2R)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one?
The InChIKey is KTBRQOMOYSFKDS-TUKIKUTGSA-N. The full InChI is InChI=1S/C17H20ClN5O/c1-2-15(17(24)22-10-11-3-8-14(22)9-11)23-20-16(19-21-23)12-4-6-13(18)7-5-12/h4-7,11,14-15H,2-3,8-10H2,1H3/t11-,14-,15+/m0/s1.
What are the key properties of (2R)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one?
(2R)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one has a molecular weight of 345.83 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one is sourced from PubChem (CID 100662526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).