[(2R,3R,4S)-3-acetamido-4-amino-2-(2,5-dimethylpyrrolidine-1-carbonyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate

C15H23N3O6 — CID 70199122

IUPAC[(2R,3R,4S)-3-acetamido-4-amino-2-(2,5-dimethylpyrrolidine-1-carbonyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate
SMILESCC(=O)N[C@@H]1[C@@H](N)C=C(OC(=O)O)O[C@H]1C(=O)N1C(C)CCC1C
InChIInChI=1S/C15H23N3O6/c1-7-4-5-8(2)18(7)14(20)13-12(17-9(3)19)10(16)6-11(23-13)24-15(21)22/h6-8,10,12-13H,4-5,16H2,1-3H3,(H,17,19)(H,21,22)/t7?,8?,10-,12+,13+/m0/s1
InChIKeyPMSXMIYRRLDCBC-XFWWHTIISA-N
MW341.36 g/mol
LogP0.15
Rot. Bonds3

About [(2R,3R,4S)-3-acetamido-4-amino-2-(2,5-dimethylpyrrolidine-1-carbonyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate

[(2R,3R,4S)-3-acetamido-4-amino-2-(2,5-dimethylpyrrolidine-1-carbonyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate (PubChem CID 70199122) has the molecular formula C15H23N3O6 and a molecular weight of 341.36 g/mol. Its IUPAC name is [(2R,3R,4S)-3-acetamido-4-amino-2-(2,5-dimethylpyrrolidine-1-carbonyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(2R,3R,4S)-3-acetamido-4-amino-2-(2,5-dimethylpyrrolidine-1-carbonyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate
PubChem CID70199122
Molecular FormulaC15H23N3O6
Molecular Weight341.36 g/mol
Exact Mass341.16
IUPAC Name[(2R,3R,4S)-3-acetamido-4-amino-2-(2,5-dimethylpyrrolidine-1-carbonyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate
SMILESCC(=O)N[C@@H]1[C@@H](N)C=C(OC(=O)O)O[C@H]1C(=O)N1C(C)CCC1C
InChIInChI=1S/C15H23N3O6/c1-7-4-5-8(2)18(7)14(20)13-12(17-9(3)19)10(16)6-11(23-13)24-15(21)22/h6-8,10,12-13H,4-5,16H2,1-3H3,(H,17,19)(H,21,22)/t7?,8?,10-,12+,13+/m0/s1
InChIKeyPMSXMIYRRLDCBC-XFWWHTIISA-N
XLogP0.15
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-3-acetamido-4-amino-2-(2,5-dimethylpyrrolidine-1-carbonyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate?
The IUPAC name of [(2R,3R,4S)-3-acetamido-4-amino-2-(2,5-dimethylpyrrolidine-1-carbonyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate (CID 70199122) is [(2R,3R,4S)-3-acetamido-4-amino-2-(2,5-dimethylpyrrolidine-1-carbonyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate.
What is the SMILES notation for [(2R,3R,4S)-3-acetamido-4-amino-2-(2,5-dimethylpyrrolidine-1-carbonyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate?
The canonical SMILES for [(2R,3R,4S)-3-acetamido-4-amino-2-(2,5-dimethylpyrrolidine-1-carbonyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate is CC(=O)N[C@@H]1[C@@H](N)C=C(OC(=O)O)O[C@H]1C(=O)N1C(C)CCC1C.
What is the InChIKey of [(2R,3R,4S)-3-acetamido-4-amino-2-(2,5-dimethylpyrrolidine-1-carbonyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate?
The InChIKey is PMSXMIYRRLDCBC-XFWWHTIISA-N. The full InChI is InChI=1S/C15H23N3O6/c1-7-4-5-8(2)18(7)14(20)13-12(17-9(3)19)10(16)6-11(23-13)24-15(21)22/h6-8,10,12-13H,4-5,16H2,1-3H3,(H,17,19)(H,21,22)/t7?,8?,10-,12+,13+/m0/s1.
What are the key properties of [(2R,3R,4S)-3-acetamido-4-amino-2-(2,5-dimethylpyrrolidine-1-carbonyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate?
[(2R,3R,4S)-3-acetamido-4-amino-2-(2,5-dimethylpyrrolidine-1-carbonyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate has a molecular weight of 341.36 g/mol, XLogP of 0.15, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-3-acetamido-4-amino-2-(2,5-dimethylpyrrolidine-1-carbonyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate is sourced from PubChem (CID 70199122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).