[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methoxybenzoate

C18H17NO6 — CID 7986010

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H17NO6/c1-11(25-18(21)12-4-3-5-14(8-12)22-2)17(20)19-13-6-7-15-16(9-13)24-10-23-15/h3-9,11H,10H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyLFISHWJPZPWDQN-NSHDSACASA-N
MW343.34 g/mol
LogP2.61
Rot. Bonds5

About [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methoxybenzoate

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methoxybenzoate (PubChem CID 7986010) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methoxybenzoate
PubChem CID7986010
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H17NO6/c1-11(25-18(21)12-4-3-5-14(8-12)22-2)17(20)19-13-6-7-15-16(9-13)24-10-23-15/h3-9,11H,10H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyLFISHWJPZPWDQN-NSHDSACASA-N
XLogP2.61
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methoxybenzoate with MolForge

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Related Compounds

[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986008
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562951
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-aminobenzoate
CID 23860226
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065065
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 46629233
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 1409891
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012015
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629281
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556451
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 42902670
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556565
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methoxybenzoate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methoxybenzoate (CID 7986010) is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methoxybenzoate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methoxybenzoate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methoxybenzoate is COc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methoxybenzoate?
The InChIKey is LFISHWJPZPWDQN-NSHDSACASA-N. The full InChI is InChI=1S/C18H17NO6/c1-11(25-18(21)12-4-3-5-14(8-12)22-2)17(20)19-13-6-7-15-16(9-13)24-10-23-15/h3-9,11H,10H2,1-2H3,(H,19,20)/t11-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methoxybenzoate?
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methoxybenzoate has a molecular weight of 343.34 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methoxybenzoate is sourced from PubChem (CID 7986010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).