[(1R,2R,4S,5R)-2-acetamido-4,5-diacetyloxy-3-methylidenecyclopentyl] acetate

C14H19NO7 — CID 10358197

IUPAC[(1R,2R,4S,5R)-2-acetamido-4,5-diacetyloxy-3-methylidenecyclopentyl] acetate
SMILESC=C1[C@@H](NC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C14H19NO7/c1-6-11(15-7(2)16)13(21-9(4)18)14(22-10(5)19)12(6)20-8(3)17/h11-14H,1H2,2-5H3,(H,15,16)/t11-,12+,13-,14-/m1/s1
InChIKeyTWYIYLLOLMQYEB-XJFOESAGSA-N
MW313.31 g/mol
LogP-0.14
Rot. Bonds4

About [(1R,2R,4S,5R)-2-acetamido-4,5-diacetyloxy-3-methylidenecyclopentyl] acetate

[(1R,2R,4S,5R)-2-acetamido-4,5-diacetyloxy-3-methylidenecyclopentyl] acetate (PubChem CID 10358197) has the molecular formula C14H19NO7 and a molecular weight of 313.31 g/mol. Its IUPAC name is [(1R,2R,4S,5R)-2-acetamido-4,5-diacetyloxy-3-methylidenecyclopentyl] acetate.

Molecular Properties

Compound Name[(1R,2R,4S,5R)-2-acetamido-4,5-diacetyloxy-3-methylidenecyclopentyl] acetate
PubChem CID10358197
Molecular FormulaC14H19NO7
Molecular Weight313.31 g/mol
Exact Mass313.12
IUPAC Name[(1R,2R,4S,5R)-2-acetamido-4,5-diacetyloxy-3-methylidenecyclopentyl] acetate
SMILESC=C1[C@@H](NC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C14H19NO7/c1-6-11(15-7(2)16)13(21-9(4)18)14(22-10(5)19)12(6)20-8(3)17/h11-14H,1H2,2-5H3,(H,15,16)/t11-,12+,13-,14-/m1/s1
InChIKeyTWYIYLLOLMQYEB-XJFOESAGSA-N
XLogP-0.14
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,5R)-2-acetamido-4,5-diacetyloxy-3-methylidenecyclopentyl] acetate?
The IUPAC name of [(1R,2R,4S,5R)-2-acetamido-4,5-diacetyloxy-3-methylidenecyclopentyl] acetate (CID 10358197) is [(1R,2R,4S,5R)-2-acetamido-4,5-diacetyloxy-3-methylidenecyclopentyl] acetate.
What is the SMILES notation for [(1R,2R,4S,5R)-2-acetamido-4,5-diacetyloxy-3-methylidenecyclopentyl] acetate?
The canonical SMILES for [(1R,2R,4S,5R)-2-acetamido-4,5-diacetyloxy-3-methylidenecyclopentyl] acetate is C=C1[C@@H](NC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2R,4S,5R)-2-acetamido-4,5-diacetyloxy-3-methylidenecyclopentyl] acetate?
The InChIKey is TWYIYLLOLMQYEB-XJFOESAGSA-N. The full InChI is InChI=1S/C14H19NO7/c1-6-11(15-7(2)16)13(21-9(4)18)14(22-10(5)19)12(6)20-8(3)17/h11-14H,1H2,2-5H3,(H,15,16)/t11-,12+,13-,14-/m1/s1.
What are the key properties of [(1R,2R,4S,5R)-2-acetamido-4,5-diacetyloxy-3-methylidenecyclopentyl] acetate?
[(1R,2R,4S,5R)-2-acetamido-4,5-diacetyloxy-3-methylidenecyclopentyl] acetate has a molecular weight of 313.31 g/mol, XLogP of -0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,5R)-2-acetamido-4,5-diacetyloxy-3-methylidenecyclopentyl] acetate is sourced from PubChem (CID 10358197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).