[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate

C17H21N5O3 — CID 30388378

IUPAC[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
SMILESC[C@H](OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)NC1CCCCC1
InChIInChI=1S/C17H21N5O3/c1-12(16(23)19-14-5-3-2-4-6-14)25-17(24)13-7-9-15(10-8-13)22-11-18-20-21-22/h7-12,14H,2-6H2,1H3,(H,19,23)/t12-/m0/s1
InChIKeyPFIDIELFKTYDLK-LBPRGKRZSA-N
MW343.39 g/mol
LogP1.66
Rot. Bonds5

About [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate

[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate (PubChem CID 30388378) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
PubChem CID30388378
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
SMILESC[C@H](OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)NC1CCCCC1
InChIInChI=1S/C17H21N5O3/c1-12(16(23)19-14-5-3-2-4-6-14)25-17(24)13-7-9-15(10-8-13)22-11-18-20-21-22/h7-12,14H,2-6H2,1H3,(H,19,23)/t12-/m0/s1
InChIKeyPFIDIELFKTYDLK-LBPRGKRZSA-N
XLogP1.66
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cycloheptyl-2-[4-(tetrazol-1-yl)phenoxy]propanamide
CID 46633897
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 42974100
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8731900
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274992
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 6998373
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 46790669
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382268
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 7500751
[1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate
CID 42902121
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate
CID 26807690
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 17483187
[1-(cyclopentylamino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 3957199

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
The IUPAC name of [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate (CID 30388378) is [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate is C[C@H](OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)NC1CCCCC1.
What is the InChIKey of [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
The InChIKey is PFIDIELFKTYDLK-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-12(16(23)19-14-5-3-2-4-6-14)25-17(24)13-7-9-15(10-8-13)22-11-18-20-21-22/h7-12,14H,2-6H2,1H3,(H,19,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate has a molecular weight of 343.39 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 30388378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).