[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate

C21H17NO5 — CID 8012509

IUPAC[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C21H17NO5/c1-13(27-21(24)15-9-10-18-19(11-15)26-12-25-18)20(23)22-17-8-4-6-14-5-2-3-7-16(14)17/h2-11,13H,12H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyNZUIAGLPJHPGGS-ZDUSSCGKSA-N
MW363.37 g/mol
LogP3.75
Rot. Bonds4

About [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate

[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate (PubChem CID 8012509) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
PubChem CID8012509
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C21H17NO5/c1-13(27-21(24)15-9-10-18-19(11-15)26-12-25-18)20(23)22-17-8-4-6-14-5-2-3-7-16(14)17/h2-11,13H,12H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyNZUIAGLPJHPGGS-ZDUSSCGKSA-N
XLogP3.75
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556731
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 7972044
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7418317
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012015
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949860
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580103
[1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 3996422
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556451
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 46629233
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417250
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 7700737
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 1409891

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate (CID 8012509) is [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate is C[C@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is NZUIAGLPJHPGGS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H17NO5/c1-13(27-21(24)15-9-10-18-19(11-15)26-12-25-18)20(23)22-17-8-4-6-14-5-2-3-7-16(14)17/h2-11,13H,12H2,1H3,(H,22,23)/t13-/m0/s1.
What are the key properties of [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate?
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 363.37 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 8012509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).