[(2S)-1-amino-1-oxopropan-2-yl] 2H-chromene-3-carboxylate

C13H13NO4 — CID 8745641

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
SMILESC[C@H](OC(=O)C1=Cc2ccccc2OC1)C(N)=O
InChIInChI=1S/C13H13NO4/c1-8(12(14)15)18-13(16)10-6-9-4-2-3-5-11(9)17-7-10/h2-6,8H,7H2,1H3,(H2,14,15)/t8-/m0/s1
InChIKeyDHOPYQJLZXUGCQ-QMMMGPOBSA-N
MW247.25 g/mol
LogP0.88
Rot. Bonds3

About [(2S)-1-amino-1-oxopropan-2-yl] 2H-chromene-3-carboxylate

[(2S)-1-amino-1-oxopropan-2-yl] 2H-chromene-3-carboxylate (PubChem CID 8745641) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
PubChem CID8745641
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
SMILESC[C@H](OC(=O)C1=Cc2ccccc2OC1)C(N)=O
InChIInChI=1S/C13H13NO4/c1-8(12(14)15)18-13(16)10-6-9-4-2-3-5-11(9)17-7-10/h2-6,8H,7H2,1H3,(H2,14,15)/t8-/m0/s1
InChIKeyDHOPYQJLZXUGCQ-QMMMGPOBSA-N
XLogP0.88
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8745614
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8744266
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8746503
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 17397689
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2H-chromene-3-carboxylate
CID 7441797
[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8744212
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2H-chromene-3-carboxylate
CID 8744452
[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 2H-chromene-3-carboxylate
CID 8748933
[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 46610021
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8745271
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 1444635
[(2S)-1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8746964

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2H-chromene-3-carboxylate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2H-chromene-3-carboxylate (CID 8745641) is [(2S)-1-amino-1-oxopropan-2-yl] 2H-chromene-3-carboxylate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 2H-chromene-3-carboxylate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 2H-chromene-3-carboxylate is C[C@H](OC(=O)C1=Cc2ccccc2OC1)C(N)=O.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 2H-chromene-3-carboxylate?
The InChIKey is DHOPYQJLZXUGCQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H13NO4/c1-8(12(14)15)18-13(16)10-6-9-4-2-3-5-11(9)17-7-10/h2-6,8H,7H2,1H3,(H2,14,15)/t8-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 2H-chromene-3-carboxylate?
[(2S)-1-amino-1-oxopropan-2-yl] 2H-chromene-3-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 2H-chromene-3-carboxylate is sourced from PubChem (CID 8745641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).