acetyl chloride;methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate;hydrochloride

C14H24Cl2N2O8 — CID 160839084

IUPACacetyl chloride;methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate;hydrochloride
SMILESCC(=O)Cl.COC(=O)C1=C[C@H](N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1.Cl
InChIInChI=1S/C12H20N2O7.C2H3ClO.ClH/c1-5(16)14-9-6(13)3-8(12(19)20-2)21-11(9)10(18)7(17)4-15;1-2(3)4;/h3,6-7,9-11,15,17-18H,4,13H2,1-2H3,(H,14,16);1H3;1H/t6-,7+,9+,10+,11+;;/m0../s1
InChIKeySHUCTULLHWLSNY-NTKYVHGQSA-N
MW419.26 g/mol
LogP-1.82
Rot. Bonds5

About acetyl chloride;methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate;hydrochloride

acetyl chloride;methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate;hydrochloride (PubChem CID 160839084) has the molecular formula C14H24Cl2N2O8 and a molecular weight of 419.26 g/mol. Its IUPAC name is acetyl chloride;methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate;hydrochloride.

Molecular Properties

Compound Nameacetyl chloride;methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate;hydrochloride
PubChem CID160839084
Molecular FormulaC14H24Cl2N2O8
Molecular Weight419.26 g/mol
Exact Mass418.09
IUPAC Nameacetyl chloride;methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate;hydrochloride
SMILESCC(=O)Cl.COC(=O)C1=C[C@H](N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1.Cl
InChIInChI=1S/C12H20N2O7.C2H3ClO.ClH/c1-5(16)14-9-6(13)3-8(12(19)20-2)21-11(9)10(18)7(17)4-15;1-2(3)4;/h3,6-7,9-11,15,17-18H,4,13H2,1-2H3,(H,14,16);1H3;1H/t6-,7+,9+,10+,11+;;/m0../s1
InChIKeySHUCTULLHWLSNY-NTKYVHGQSA-N
XLogP-1.82
TPSA168.41 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.26
LogP ≤ 5-1.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl chloride;methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate;hydrochloride?
The IUPAC name of acetyl chloride;methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate;hydrochloride (CID 160839084) is acetyl chloride;methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate;hydrochloride.
What is the SMILES notation for acetyl chloride;methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate;hydrochloride?
The canonical SMILES for acetyl chloride;methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate;hydrochloride is CC(=O)Cl.COC(=O)C1=C[C@H](N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1.Cl.
What is the InChIKey of acetyl chloride;methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate;hydrochloride?
The InChIKey is SHUCTULLHWLSNY-NTKYVHGQSA-N. The full InChI is InChI=1S/C12H20N2O7.C2H3ClO.ClH/c1-5(16)14-9-6(13)3-8(12(19)20-2)21-11(9)10(18)7(17)4-15;1-2(3)4;/h3,6-7,9-11,15,17-18H,4,13H2,1-2H3,(H,14,16);1H3;1H/t6-,7+,9+,10+,11+;;/m0../s1.
What are the key properties of acetyl chloride;methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate;hydrochloride?
acetyl chloride;methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate;hydrochloride has a molecular weight of 419.26 g/mol, XLogP of -1.82, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate;hydrochloride is sourced from PubChem (CID 160839084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).