tert-butyl 4-amino-4-[(6-chloro-3-pyridinyl)methylcarbamoyl]piperidine-1-carboxylate

C17H25ClN4O3 — CID 89263780

IUPACtert-butyl 4-amino-4-[(6-chloro-3-pyridinyl)methylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N)(C(=O)NCc2ccc(Cl)nc2)CC1
InChIInChI=1S/C17H25ClN4O3/c1-16(2,3)25-15(24)22-8-6-17(19,7-9-22)14(23)21-11-12-4-5-13(18)20-10-12/h4-5,10H,6-9,11,19H2,1-3H3,(H,21,23)
InChIKeyQVPCNTWPVPJCFW-UHFFFAOYSA-N
MW368.87 g/mol
LogP2.08
Rot. Bonds3

About tert-butyl 4-amino-4-[(6-chloro-3-pyridinyl)methylcarbamoyl]piperidine-1-carboxylate

tert-butyl 4-amino-4-[(6-chloro-3-pyridinyl)methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 89263780) has the molecular formula C17H25ClN4O3 and a molecular weight of 368.87 g/mol. Its IUPAC name is tert-butyl 4-amino-4-[(6-chloro-3-pyridinyl)methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-amino-4-[(6-chloro-3-pyridinyl)methylcarbamoyl]piperidine-1-carboxylate
PubChem CID89263780
Molecular FormulaC17H25ClN4O3
Molecular Weight368.87 g/mol
Exact Mass368.16
IUPAC Nametert-butyl 4-amino-4-[(6-chloro-3-pyridinyl)methylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N)(C(=O)NCc2ccc(Cl)nc2)CC1
InChIInChI=1S/C17H25ClN4O3/c1-16(2,3)25-15(24)22-8-6-17(19,7-9-22)14(23)21-11-12-4-5-13(18)20-10-12/h4-5,10H,6-9,11,19H2,1-3H3,(H,21,23)
InChIKeyQVPCNTWPVPJCFW-UHFFFAOYSA-N
XLogP2.08
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-amino-4-[(6-chloro-3-pyridinyl)methylcarbamoyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-4-[(6-chloro-3-pyridinyl)methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-amino-4-[(6-chloro-3-pyridinyl)methylcarbamoyl]piperidine-1-carboxylate (CID 89263780) is tert-butyl 4-amino-4-[(6-chloro-3-pyridinyl)methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-amino-4-[(6-chloro-3-pyridinyl)methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-amino-4-[(6-chloro-3-pyridinyl)methylcarbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N)(C(=O)NCc2ccc(Cl)nc2)CC1.
What is the InChIKey of tert-butyl 4-amino-4-[(6-chloro-3-pyridinyl)methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is QVPCNTWPVPJCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4O3/c1-16(2,3)25-15(24)22-8-6-17(19,7-9-22)14(23)21-11-12-4-5-13(18)20-10-12/h4-5,10H,6-9,11,19H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl 4-amino-4-[(6-chloro-3-pyridinyl)methylcarbamoyl]piperidine-1-carboxylate?
tert-butyl 4-amino-4-[(6-chloro-3-pyridinyl)methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 368.87 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-4-[(6-chloro-3-pyridinyl)methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 89263780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).