[6-chloro-4-(cyclopentylamino)-3-pyridinyl] but-2-enoate

C14H17ClN2O2 — CID 141416987

IUPAC[6-chloro-4-(cyclopentylamino)-3-pyridinyl] but-2-enoate
SMILESCC=CC(=O)Oc1cnc(Cl)cc1NC1CCCC1
InChIInChI=1S/C14H17ClN2O2/c1-2-5-14(18)19-12-9-16-13(15)8-11(12)17-10-6-3-4-7-10/h2,5,8-10H,3-4,6-7H2,1H3,(H,16,17)
InChIKeyGGDLHVVNMCNCJS-UHFFFAOYSA-N
MW280.75 g/mol
LogP3.57
Rot. Bonds4

About [6-chloro-4-(cyclopentylamino)-3-pyridinyl] but-2-enoate

[6-chloro-4-(cyclopentylamino)-3-pyridinyl] but-2-enoate (PubChem CID 141416987) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.75 g/mol. Its IUPAC name is [6-chloro-4-(cyclopentylamino)-3-pyridinyl] but-2-enoate.

Molecular Properties

Compound Name[6-chloro-4-(cyclopentylamino)-3-pyridinyl] but-2-enoate
PubChem CID141416987
Molecular FormulaC14H17ClN2O2
Molecular Weight280.75 g/mol
Exact Mass280.10
IUPAC Name[6-chloro-4-(cyclopentylamino)-3-pyridinyl] but-2-enoate
SMILESCC=CC(=O)Oc1cnc(Cl)cc1NC1CCCC1
InChIInChI=1S/C14H17ClN2O2/c1-2-5-14(18)19-12-9-16-13(15)8-11(12)17-10-6-3-4-7-10/h2,5,8-10H,3-4,6-7H2,1H3,(H,16,17)
InChIKeyGGDLHVVNMCNCJS-UHFFFAOYSA-N
XLogP3.57
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-(cyclopentylamino)-3-pyridinyl] but-2-enoate?
The IUPAC name of [6-chloro-4-(cyclopentylamino)-3-pyridinyl] but-2-enoate (CID 141416987) is [6-chloro-4-(cyclopentylamino)-3-pyridinyl] but-2-enoate.
What is the SMILES notation for [6-chloro-4-(cyclopentylamino)-3-pyridinyl] but-2-enoate?
The canonical SMILES for [6-chloro-4-(cyclopentylamino)-3-pyridinyl] but-2-enoate is CC=CC(=O)Oc1cnc(Cl)cc1NC1CCCC1.
What is the InChIKey of [6-chloro-4-(cyclopentylamino)-3-pyridinyl] but-2-enoate?
The InChIKey is GGDLHVVNMCNCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-2-5-14(18)19-12-9-16-13(15)8-11(12)17-10-6-3-4-7-10/h2,5,8-10H,3-4,6-7H2,1H3,(H,16,17).
What are the key properties of [6-chloro-4-(cyclopentylamino)-3-pyridinyl] but-2-enoate?
[6-chloro-4-(cyclopentylamino)-3-pyridinyl] but-2-enoate has a molecular weight of 280.75 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-(cyclopentylamino)-3-pyridinyl] but-2-enoate is sourced from PubChem (CID 141416987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).