(4-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl) methanesulfonate

C10H13NO4S — CID 118420637

IUPAC(4-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl) methanesulfonate
SMILESCOc1ccnc2c1CCC2OS(C)(=O)=O
InChIInChI=1S/C10H13NO4S/c1-14-8-5-6-11-10-7(8)3-4-9(10)15-16(2,12)13/h5-6,9H,3-4H2,1-2H3
InChIKeyATAZCCGXVDNSPQ-UHFFFAOYSA-N
MW243.28 g/mol
LogP1.05
Rot. Bonds3

About (4-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl) methanesulfonate

(4-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl) methanesulfonate (PubChem CID 118420637) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is (4-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl) methanesulfonate.

Molecular Properties

Compound Name(4-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl) methanesulfonate
PubChem CID118420637
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name(4-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl) methanesulfonate
SMILESCOc1ccnc2c1CCC2OS(C)(=O)=O
InChIInChI=1S/C10H13NO4S/c1-14-8-5-6-11-10-7(8)3-4-9(10)15-16(2,12)13/h5-6,9H,3-4H2,1-2H3
InChIKeyATAZCCGXVDNSPQ-UHFFFAOYSA-N
XLogP1.05
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl) methanesulfonate?
The IUPAC name of (4-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl) methanesulfonate (CID 118420637) is (4-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl) methanesulfonate.
What is the SMILES notation for (4-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl) methanesulfonate?
The canonical SMILES for (4-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl) methanesulfonate is COc1ccnc2c1CCC2OS(C)(=O)=O.
What is the InChIKey of (4-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl) methanesulfonate?
The InChIKey is ATAZCCGXVDNSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-14-8-5-6-11-10-7(8)3-4-9(10)15-16(2,12)13/h5-6,9H,3-4H2,1-2H3.
What are the key properties of (4-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl) methanesulfonate?
(4-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl) methanesulfonate has a molecular weight of 243.28 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl) methanesulfonate is sourced from PubChem (CID 118420637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).