methyl (3R,4S)-3-acetamido-4-amino-3,4-dihydro-2H-pyran-6-carboxylate

C9H14N2O4 — CID 10081948

IUPACmethyl (3R,4S)-3-acetamido-4-amino-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](N)[C@@H](NC(C)=O)CO1
InChIInChI=1S/C9H14N2O4/c1-5(12)11-7-4-15-8(3-6(7)10)9(13)14-2/h3,6-7H,4,10H2,1-2H3,(H,11,12)/t6-,7-/m0/s1
InChIKeyJSWOHGIWGASEIQ-BQBZGAKWSA-N
MW214.22 g/mol
LogP-1.09
Rot. Bonds2

About methyl (3R,4S)-3-acetamido-4-amino-3,4-dihydro-2H-pyran-6-carboxylate

methyl (3R,4S)-3-acetamido-4-amino-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 10081948) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is methyl (3R,4S)-3-acetamido-4-amino-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-3-acetamido-4-amino-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID10081948
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Namemethyl (3R,4S)-3-acetamido-4-amino-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](N)[C@@H](NC(C)=O)CO1
InChIInChI=1S/C9H14N2O4/c1-5(12)11-7-4-15-8(3-6(7)10)9(13)14-2/h3,6-7H,4,10H2,1-2H3,(H,11,12)/t6-,7-/m0/s1
InChIKeyJSWOHGIWGASEIQ-BQBZGAKWSA-N
XLogP-1.09
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate
CID 140985252
methyl (2R,3R,4S)-3-acetamido-4-azido-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 101496458
(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 10354365
(2S,3R,4S)-3-acetamido-4-amino-2-[[ethyl(methyl)amino]methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 25225255
(2S,3R,4S)-3-acetamido-4-amino-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 25225256
Methyl 6-(2-aminoethylcarbamoyl)-5-butoxy-4-oxopyran-2-carboxylate
CID 89390570
methyl (3R,4S)-3-acetamido-4-azido-2-formyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 141179168
methyl (2S,3R,4S)-3-acetamido-4-azido-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 141256875
methyl (2S,3R,4S)-3-acetamido-4-amino-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 141256877
methyl (2S,3R,4S)-3-acetamido-4-amino-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 141256878
methyl (2S,3R,4S)-3-acetamido-4-azido-2-[[ethyl(methyl)amino]methyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 141256885
Ethyl 2-[(2-ethyl-5-oxo-1,2-dihydropyrrol-3-yl)oxy]acetate
CID 142849264

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-3-acetamido-4-amino-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (3R,4S)-3-acetamido-4-amino-3,4-dihydro-2H-pyran-6-carboxylate (CID 10081948) is methyl (3R,4S)-3-acetamido-4-amino-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (3R,4S)-3-acetamido-4-amino-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (3R,4S)-3-acetamido-4-amino-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)C1=C[C@H](N)[C@@H](NC(C)=O)CO1.
What is the InChIKey of methyl (3R,4S)-3-acetamido-4-amino-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is JSWOHGIWGASEIQ-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-5(12)11-7-4-15-8(3-6(7)10)9(13)14-2/h3,6-7H,4,10H2,1-2H3,(H,11,12)/t6-,7-/m0/s1.
What are the key properties of methyl (3R,4S)-3-acetamido-4-amino-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (3R,4S)-3-acetamido-4-amino-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 214.22 g/mol, XLogP of -1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-3-acetamido-4-amino-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 10081948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).