[1-(3-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl] carbamate

C12H15ClN4O3 — CID 175516266

IUPAC[1-(3-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl] carbamate
SMILESNC(=O)OC1CCN(c2nc(Cl)ccc2C(N)=O)CC1
InChIInChI=1S/C12H15ClN4O3/c13-9-2-1-8(10(14)18)11(16-9)17-5-3-7(4-6-17)20-12(15)19/h1-2,7H,3-6H2,(H2,14,18)(H2,15,19)
InChIKeyRGEVYMJEUMRCEV-UHFFFAOYSA-N
MW298.73 g/mol
LogP0.90
Rot. Bonds3

About [1-(3-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl] carbamate

[1-(3-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl] carbamate (PubChem CID 175516266) has the molecular formula C12H15ClN4O3 and a molecular weight of 298.73 g/mol. Its IUPAC name is [1-(3-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl] carbamate.

Molecular Properties

Compound Name[1-(3-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl] carbamate
PubChem CID175516266
Molecular FormulaC12H15ClN4O3
Molecular Weight298.73 g/mol
Exact Mass298.08
IUPAC Name[1-(3-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl] carbamate
SMILESNC(=O)OC1CCN(c2nc(Cl)ccc2C(N)=O)CC1
InChIInChI=1S/C12H15ClN4O3/c13-9-2-1-8(10(14)18)11(16-9)17-5-3-7(4-6-17)20-12(15)19/h1-2,7H,3-6H2,(H2,14,18)(H2,15,19)
InChIKeyRGEVYMJEUMRCEV-UHFFFAOYSA-N
XLogP0.90
TPSA111.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(3-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl] carbamate?
The IUPAC name of [1-(3-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl] carbamate (CID 175516266) is [1-(3-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl] carbamate.
What is the SMILES notation for [1-(3-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl] carbamate?
The canonical SMILES for [1-(3-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl] carbamate is NC(=O)OC1CCN(c2nc(Cl)ccc2C(N)=O)CC1.
What is the InChIKey of [1-(3-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl] carbamate?
The InChIKey is RGEVYMJEUMRCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O3/c13-9-2-1-8(10(14)18)11(16-9)17-5-3-7(4-6-17)20-12(15)19/h1-2,7H,3-6H2,(H2,14,18)(H2,15,19).
What are the key properties of [1-(3-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl] carbamate?
[1-(3-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl] carbamate has a molecular weight of 298.73 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl] carbamate is sourced from PubChem (CID 175516266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).