tert-butyl 2-[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]-2-(4-hydroxypiperidin-4-yl)acetate

C20H26ClN3O5 — CID 175055665

IUPACtert-butyl 2-[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]-2-(4-hydroxypiperidin-4-yl)acetate
SMILESCC(C)(C)OC(=O)C(NC(=O)c1cc(Cl)c(N)c2ccoc12)C1(O)CCNCC1
InChIInChI=1S/C20H26ClN3O5/c1-19(2,3)29-18(26)16(20(27)5-7-23-8-6-20)24-17(25)12-10-13(21)14(22)11-4-9-28-15(11)12/h4,9-10,16,23,27H,5-8,22H2,1-3H3,(H,24,25)
InChIKeyCRSVBJVRFGMKNX-UHFFFAOYSA-N
MW423.90 g/mol
LogP2.22
Rot. Bonds4

About tert-butyl 2-[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]-2-(4-hydroxypiperidin-4-yl)acetate

tert-butyl 2-[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]-2-(4-hydroxypiperidin-4-yl)acetate (PubChem CID 175055665) has the molecular formula C20H26ClN3O5 and a molecular weight of 423.90 g/mol. Its IUPAC name is tert-butyl 2-[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]-2-(4-hydroxypiperidin-4-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]-2-(4-hydroxypiperidin-4-yl)acetate
PubChem CID175055665
Molecular FormulaC20H26ClN3O5
Molecular Weight423.90 g/mol
Exact Mass423.16
IUPAC Nametert-butyl 2-[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]-2-(4-hydroxypiperidin-4-yl)acetate
SMILESCC(C)(C)OC(=O)C(NC(=O)c1cc(Cl)c(N)c2ccoc12)C1(O)CCNCC1
InChIInChI=1S/C20H26ClN3O5/c1-19(2,3)29-18(26)16(20(27)5-7-23-8-6-20)24-17(25)12-10-13(21)14(22)11-4-9-28-15(11)12/h4,9-10,16,23,27H,5-8,22H2,1-3H3,(H,24,25)
InChIKeyCRSVBJVRFGMKNX-UHFFFAOYSA-N
XLogP2.22
TPSA126.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]-2-(4-hydroxypiperidin-4-yl)acetate 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 2-[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]-2-(4-hydroxypiperidin-4-yl)acetate?
The IUPAC name of tert-butyl 2-[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]-2-(4-hydroxypiperidin-4-yl)acetate (CID 175055665) is tert-butyl 2-[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]-2-(4-hydroxypiperidin-4-yl)acetate.
What is the SMILES notation for tert-butyl 2-[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]-2-(4-hydroxypiperidin-4-yl)acetate?
The canonical SMILES for tert-butyl 2-[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]-2-(4-hydroxypiperidin-4-yl)acetate is CC(C)(C)OC(=O)C(NC(=O)c1cc(Cl)c(N)c2ccoc12)C1(O)CCNCC1.
What is the InChIKey of tert-butyl 2-[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]-2-(4-hydroxypiperidin-4-yl)acetate?
The InChIKey is CRSVBJVRFGMKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O5/c1-19(2,3)29-18(26)16(20(27)5-7-23-8-6-20)24-17(25)12-10-13(21)14(22)11-4-9-28-15(11)12/h4,9-10,16,23,27H,5-8,22H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl 2-[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]-2-(4-hydroxypiperidin-4-yl)acetate?
tert-butyl 2-[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]-2-(4-hydroxypiperidin-4-yl)acetate has a molecular weight of 423.90 g/mol, XLogP of 2.22, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]-2-(4-hydroxypiperidin-4-yl)acetate is sourced from PubChem (CID 175055665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).