3-[2-(methoxycarbonylamino)ethoxy-(4-methyl-1,3-thiazol-2-yl)methyl]piperidine-1-carboxylic acid

C15H23N3O5S — CID 69263392

IUPAC3-[2-(methoxycarbonylamino)ethoxy-(4-methyl-1,3-thiazol-2-yl)methyl]piperidine-1-carboxylic acid
SMILESCOC(=O)NCCOC(c1nc(C)cs1)C1CCCN(C(=O)O)C1
InChIInChI=1S/C15H23N3O5S/c1-10-9-24-13(17-10)12(23-7-5-16-14(19)22-2)11-4-3-6-18(8-11)15(20)21/h9,11-12H,3-8H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyBFOSNAQCVFVGLX-UHFFFAOYSA-N
MW357.43 g/mol
LogP2.26
Rot. Bonds6

About 3-[2-(methoxycarbonylamino)ethoxy-(4-methyl-1,3-thiazol-2-yl)methyl]piperidine-1-carboxylic acid

3-[2-(methoxycarbonylamino)ethoxy-(4-methyl-1,3-thiazol-2-yl)methyl]piperidine-1-carboxylic acid (PubChem CID 69263392) has the molecular formula C15H23N3O5S and a molecular weight of 357.43 g/mol. Its IUPAC name is 3-[2-(methoxycarbonylamino)ethoxy-(4-methyl-1,3-thiazol-2-yl)methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(methoxycarbonylamino)ethoxy-(4-methyl-1,3-thiazol-2-yl)methyl]piperidine-1-carboxylic acid
PubChem CID69263392
Molecular FormulaC15H23N3O5S
Molecular Weight357.43 g/mol
Exact Mass357.14
IUPAC Name3-[2-(methoxycarbonylamino)ethoxy-(4-methyl-1,3-thiazol-2-yl)methyl]piperidine-1-carboxylic acid
SMILESCOC(=O)NCCOC(c1nc(C)cs1)C1CCCN(C(=O)O)C1
InChIInChI=1S/C15H23N3O5S/c1-10-9-24-13(17-10)12(23-7-5-16-14(19)22-2)11-4-3-6-18(8-11)15(20)21/h9,11-12H,3-8H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyBFOSNAQCVFVGLX-UHFFFAOYSA-N
XLogP2.26
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(methoxycarbonylamino)ethoxy-(4-methyl-1,3-thiazol-2-yl)methyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[2-(methoxycarbonylamino)ethoxy-(4-methyl-1,3-thiazol-2-yl)methyl]piperidine-1-carboxylic acid (CID 69263392) is 3-[2-(methoxycarbonylamino)ethoxy-(4-methyl-1,3-thiazol-2-yl)methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(methoxycarbonylamino)ethoxy-(4-methyl-1,3-thiazol-2-yl)methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[2-(methoxycarbonylamino)ethoxy-(4-methyl-1,3-thiazol-2-yl)methyl]piperidine-1-carboxylic acid is COC(=O)NCCOC(c1nc(C)cs1)C1CCCN(C(=O)O)C1.
What is the InChIKey of 3-[2-(methoxycarbonylamino)ethoxy-(4-methyl-1,3-thiazol-2-yl)methyl]piperidine-1-carboxylic acid?
The InChIKey is BFOSNAQCVFVGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5S/c1-10-9-24-13(17-10)12(23-7-5-16-14(19)22-2)11-4-3-6-18(8-11)15(20)21/h9,11-12H,3-8H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 3-[2-(methoxycarbonylamino)ethoxy-(4-methyl-1,3-thiazol-2-yl)methyl]piperidine-1-carboxylic acid?
3-[2-(methoxycarbonylamino)ethoxy-(4-methyl-1,3-thiazol-2-yl)methyl]piperidine-1-carboxylic acid has a molecular weight of 357.43 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methoxycarbonylamino)ethoxy-(4-methyl-1,3-thiazol-2-yl)methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 69263392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).