[1-[(1-chloro-6-formyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)oxymethyl]cyclopropyl]carbamic acid

C14H15ClN2O4 — CID 166759615

IUPAC[1-[(1-chloro-6-formyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)oxymethyl]cyclopropyl]carbamic acid
SMILESO=CC1Cc2cc(OCC3(NC(=O)O)CC3)nc(Cl)c2C1
InChIInChI=1S/C14H15ClN2O4/c15-12-10-4-8(6-18)3-9(10)5-11(16-12)21-7-14(1-2-14)17-13(19)20/h5-6,8,17H,1-4,7H2,(H,19,20)
InChIKeyHIEWEKMGDQXLEK-UHFFFAOYSA-N
MW310.74 g/mol
LogP1.83
Rot. Bonds5

About [1-[(1-chloro-6-formyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)oxymethyl]cyclopropyl]carbamic acid

[1-[(1-chloro-6-formyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)oxymethyl]cyclopropyl]carbamic acid (PubChem CID 166759615) has the molecular formula C14H15ClN2O4 and a molecular weight of 310.74 g/mol. Its IUPAC name is [1-[(1-chloro-6-formyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)oxymethyl]cyclopropyl]carbamic acid.

Molecular Properties

Compound Name[1-[(1-chloro-6-formyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)oxymethyl]cyclopropyl]carbamic acid
PubChem CID166759615
Molecular FormulaC14H15ClN2O4
Molecular Weight310.74 g/mol
Exact Mass310.07
IUPAC Name[1-[(1-chloro-6-formyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)oxymethyl]cyclopropyl]carbamic acid
SMILESO=CC1Cc2cc(OCC3(NC(=O)O)CC3)nc(Cl)c2C1
InChIInChI=1S/C14H15ClN2O4/c15-12-10-4-8(6-18)3-9(10)5-11(16-12)21-7-14(1-2-14)17-13(19)20/h5-6,8,17H,1-4,7H2,(H,19,20)
InChIKeyHIEWEKMGDQXLEK-UHFFFAOYSA-N
XLogP1.83
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(1-chloro-6-formyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)oxymethyl]cyclopropyl]carbamic acid?
The IUPAC name of [1-[(1-chloro-6-formyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)oxymethyl]cyclopropyl]carbamic acid (CID 166759615) is [1-[(1-chloro-6-formyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)oxymethyl]cyclopropyl]carbamic acid.
What is the SMILES notation for [1-[(1-chloro-6-formyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)oxymethyl]cyclopropyl]carbamic acid?
The canonical SMILES for [1-[(1-chloro-6-formyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)oxymethyl]cyclopropyl]carbamic acid is O=CC1Cc2cc(OCC3(NC(=O)O)CC3)nc(Cl)c2C1.
What is the InChIKey of [1-[(1-chloro-6-formyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)oxymethyl]cyclopropyl]carbamic acid?
The InChIKey is HIEWEKMGDQXLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4/c15-12-10-4-8(6-18)3-9(10)5-11(16-12)21-7-14(1-2-14)17-13(19)20/h5-6,8,17H,1-4,7H2,(H,19,20).
What are the key properties of [1-[(1-chloro-6-formyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)oxymethyl]cyclopropyl]carbamic acid?
[1-[(1-chloro-6-formyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)oxymethyl]cyclopropyl]carbamic acid has a molecular weight of 310.74 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-chloro-6-formyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)oxymethyl]cyclopropyl]carbamic acid is sourced from PubChem (CID 166759615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).