[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methylbenzoate

C14H17NO3 — CID 7382068

IUPAC[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)O[C@@H](C)C(=O)NC2CC2)c1
InChIInChI=1S/C14H17NO3/c1-9-4-3-5-11(8-9)14(17)18-10(2)13(16)15-12-6-7-12/h3-5,8,10,12H,6-7H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyYQHBMCYZNQAPPO-JTQLQIEISA-N
MW247.29 g/mol
LogP1.82
Rot. Bonds4

About [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methylbenzoate

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methylbenzoate (PubChem CID 7382068) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methylbenzoate
PubChem CID7382068
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)O[C@@H](C)C(=O)NC2CC2)c1
InChIInChI=1S/C14H17NO3/c1-9-4-3-5-11(8-9)14(17)18-10(2)13(16)15-12-6-7-12/h3-5,8,10,12H,6-7H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyYQHBMCYZNQAPPO-JTQLQIEISA-N
XLogP1.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

bis[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] benzene-1,3-dicarboxylate
CID 9016814
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 7260959
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-chlorobenzoate
CID 7838656
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666884
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 2638280
[1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate
CID 42902121
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 7985171
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8630084
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8630088
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 8708674
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8958081
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 6915148

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methylbenzoate?
The IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methylbenzoate (CID 7382068) is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methylbenzoate.
What is the SMILES notation for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methylbenzoate?
The canonical SMILES for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methylbenzoate is Cc1cccc(C(=O)O[C@@H](C)C(=O)NC2CC2)c1.
What is the InChIKey of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methylbenzoate?
The InChIKey is YQHBMCYZNQAPPO-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17NO3/c1-9-4-3-5-11(8-9)14(17)18-10(2)13(16)15-12-6-7-12/h3-5,8,10,12H,6-7H2,1-2H3,(H,15,16)/t10-/m0/s1.
What are the key properties of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methylbenzoate?
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methylbenzoate has a molecular weight of 247.29 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methylbenzoate is sourced from PubChem (CID 7382068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).