[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate

C20H17NO6 — CID 8744007

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
SMILESC[C@H](OC(=O)C1=Cc2ccccc2OC1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H17NO6/c1-12(19(22)21-15-6-7-17-18(9-15)26-11-25-17)27-20(23)14-8-13-4-2-3-5-16(13)24-10-14/h2-9,12H,10-11H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyRKYIKHZZJRFFQZ-LBPRGKRZSA-N
MW367.36 g/mol
LogP2.76
Rot. Bonds4

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

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate (PubChem CID 8744007) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
PubChem CID8744007
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
SMILESC[C@H](OC(=O)C1=Cc2ccccc2OC1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H17NO6/c1-12(19(22)21-15-6-7-17-18(9-15)26-11-25-17)27-20(23)14-8-13-4-2-3-5-16(13)24-10-14/h2-9,12H,10-11H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyRKYIKHZZJRFFQZ-LBPRGKRZSA-N
XLogP2.76
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8743997
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8745271
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2H-chromene-3-carboxylate
CID 8744452
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8742525
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8745614
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629281
[1-(3-methylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate
CID 55443843
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 46629233
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-aminobenzoate
CID 23860226
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 42902670
[(2S)-1-amino-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8745641
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556565

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate (CID 8744007) is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate is C[C@H](OC(=O)C1=Cc2ccccc2OC1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate?
The InChIKey is RKYIKHZZJRFFQZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17NO6/c1-12(19(22)21-15-6-7-17-18(9-15)26-11-25-17)27-20(23)14-8-13-4-2-3-5-16(13)24-10-14/h2-9,12H,10-11H2,1H3,(H,21,22)/t12-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate?
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate has a molecular weight of 367.36 g/mol, XLogP of 2.76, 4 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] 2H-chromene-3-carboxylate is sourced from PubChem (CID 8744007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).