(1S,2S,3R,5R)-5-acetyl-3-hydroxy-2-[methoxy(methyl)carbamoyl]cyclopentane-1-carboxylic acid

C11H17NO6 — CID 88844777

IUPAC(1S,2S,3R,5R)-5-acetyl-3-hydroxy-2-[methoxy(methyl)carbamoyl]cyclopentane-1-carboxylic acid
SMILESCON(C)C(=O)[C@H]1[C@@H](C(=O)O)[C@H](C(C)=O)C[C@H]1O
InChIInChI=1S/C11H17NO6/c1-5(13)6-4-7(14)9(8(6)11(16)17)10(15)12(2)18-3/h6-9,14H,4H2,1-3H3,(H,16,17)/t6-,7+,8-,9+/m0/s1
InChIKeyQFXBMRTZSONLQT-UYXSQOIJSA-N
MW259.26 g/mol
LogP-0.71
Rot. Bonds4

About (1S,2S,3R,5R)-5-acetyl-3-hydroxy-2-[methoxy(methyl)carbamoyl]cyclopentane-1-carboxylic acid

(1S,2S,3R,5R)-5-acetyl-3-hydroxy-2-[methoxy(methyl)carbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 88844777) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is (1S,2S,3R,5R)-5-acetyl-3-hydroxy-2-[methoxy(methyl)carbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,5R)-5-acetyl-3-hydroxy-2-[methoxy(methyl)carbamoyl]cyclopentane-1-carboxylic acid
PubChem CID88844777
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name(1S,2S,3R,5R)-5-acetyl-3-hydroxy-2-[methoxy(methyl)carbamoyl]cyclopentane-1-carboxylic acid
SMILESCON(C)C(=O)[C@H]1[C@@H](C(=O)O)[C@H](C(C)=O)C[C@H]1O
InChIInChI=1S/C11H17NO6/c1-5(13)6-4-7(14)9(8(6)11(16)17)10(15)12(2)18-3/h6-9,14H,4H2,1-3H3,(H,16,17)/t6-,7+,8-,9+/m0/s1
InChIKeyQFXBMRTZSONLQT-UYXSQOIJSA-N
XLogP-0.71
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5R)-5-acetyl-3-hydroxy-2-[methoxy(methyl)carbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2S,3R,5R)-5-acetyl-3-hydroxy-2-[methoxy(methyl)carbamoyl]cyclopentane-1-carboxylic acid (CID 88844777) is (1S,2S,3R,5R)-5-acetyl-3-hydroxy-2-[methoxy(methyl)carbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,5R)-5-acetyl-3-hydroxy-2-[methoxy(methyl)carbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2S,3R,5R)-5-acetyl-3-hydroxy-2-[methoxy(methyl)carbamoyl]cyclopentane-1-carboxylic acid is CON(C)C(=O)[C@H]1[C@@H](C(=O)O)[C@H](C(C)=O)C[C@H]1O.
What is the InChIKey of (1S,2S,3R,5R)-5-acetyl-3-hydroxy-2-[methoxy(methyl)carbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is QFXBMRTZSONLQT-UYXSQOIJSA-N. The full InChI is InChI=1S/C11H17NO6/c1-5(13)6-4-7(14)9(8(6)11(16)17)10(15)12(2)18-3/h6-9,14H,4H2,1-3H3,(H,16,17)/t6-,7+,8-,9+/m0/s1.
What are the key properties of (1S,2S,3R,5R)-5-acetyl-3-hydroxy-2-[methoxy(methyl)carbamoyl]cyclopentane-1-carboxylic acid?
(1S,2S,3R,5R)-5-acetyl-3-hydroxy-2-[methoxy(methyl)carbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 259.26 g/mol, XLogP of -0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5R)-5-acetyl-3-hydroxy-2-[methoxy(methyl)carbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 88844777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).