[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] benzoate

C14H17NO3 — CID 9018942

IUPAC[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] benzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccccc1)C1CC1
InChIInChI=1S/C14H17NO3/c1-10(11-7-8-11)15-13(16)9-18-14(17)12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeySHIDAGTZJLMWLA-JTQLQIEISA-N
MW247.29 g/mol
LogP1.76
Rot. Bonds5

About [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] benzoate

[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] benzoate (PubChem CID 9018942) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] benzoate
PubChem CID9018942
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] benzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccccc1)C1CC1
InChIInChI=1S/C14H17NO3/c1-10(11-7-8-11)15-13(16)9-18-14(17)12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeySHIDAGTZJLMWLA-JTQLQIEISA-N
XLogP1.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 3,4-difluorobenzoate
CID 9490825
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-phenoxyacetate
CID 9018333
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203367
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-phenoxyacetate
CID 9018334
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 9289552
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 9197591
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491217
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 9201392
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666656
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8540784
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 9018368
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate
CID 8565614

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] benzoate?
The IUPAC name of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] benzoate (CID 9018942) is [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] benzoate.
What is the SMILES notation for [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] benzoate?
The canonical SMILES for [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] benzoate is C[C@H](NC(=O)COC(=O)c1ccccc1)C1CC1.
What is the InChIKey of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] benzoate?
The InChIKey is SHIDAGTZJLMWLA-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17NO3/c1-10(11-7-8-11)15-13(16)9-18-14(17)12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3,(H,15,16)/t10-/m0/s1.
What are the key properties of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] benzoate?
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] benzoate has a molecular weight of 247.29 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] benzoate is sourced from PubChem (CID 9018942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).