[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate

C17H14ClN5O3 — CID 2668604

IUPAC[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C17H14ClN5O3/c1-11(16(24)20-14-4-2-3-13(18)9-14)26-17(25)12-5-7-15(8-6-12)23-10-19-21-22-23/h2-11H,1H3,(H,20,24)/t11-/m1/s1
InChIKeyIMCJVTDRWWMMCF-LLVKDONJSA-N
MW371.78 g/mol
LogP2.50
Rot. Bonds5

About [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate

[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate (PubChem CID 2668604) has the molecular formula C17H14ClN5O3 and a molecular weight of 371.78 g/mol. Its IUPAC name is [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
PubChem CID2668604
Molecular FormulaC17H14ClN5O3
Molecular Weight371.78 g/mol
Exact Mass371.08
IUPAC Name[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C17H14ClN5O3/c1-11(16(24)20-14-4-2-3-13(18)9-14)26-17(25)12-5-7-15(8-6-12)23-10-19-21-22-23/h2-11H,1H3,(H,20,24)/t11-/m1/s1
InChIKeyIMCJVTDRWWMMCF-LLVKDONJSA-N
XLogP2.50
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 2669049
(2R)-N-(3-chlorophenyl)-2-[3-(tetrazol-1-yl)phenoxy]propanamide
CID 7705700
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629142
(2S)-N-(3-chlorophenyl)-2-[4-(tetrazol-1-yl)anilino]propanamide
CID 51969626
[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 42979596
(1-anilino-1-oxopropan-2-yl) 3-(tetrazol-1-yl)benzoate
CID 18081042
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 8953179
[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 8953144
[(2S)-1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 41153030
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7210641
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 7500748
[(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
CID 41194315

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
The IUPAC name of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate (CID 2668604) is [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate is C[C@@H](OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
The InChIKey is IMCJVTDRWWMMCF-LLVKDONJSA-N. The full InChI is InChI=1S/C17H14ClN5O3/c1-11(16(24)20-14-4-2-3-13(18)9-14)26-17(25)12-5-7-15(8-6-12)23-10-19-21-22-23/h2-11H,1H3,(H,20,24)/t11-/m1/s1.
What are the key properties of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate has a molecular weight of 371.78 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 2668604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).