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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Related Compounds

3-[(3,5-difluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylic acid
CID 69262213
3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxylic acid
CID 66862259
methyl N-[2-[(R)-[(3R)-1-[[(2S)-1-methylsilyl-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate
CID 173296838
methyl N-[2-[[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate
CID 68711615
butyl 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate
CID 89497232
methyl N-[2-[(R)-[(3R)-1-[ethylamino(propan-2-yl)carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate
CID 68712849
tert-butyl 3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]azepane-1-carboxylate
CID 68708683
methyl N-[2-[(R)-(5-chloro-2-fluorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 46224857
methyl N-[2-[(R)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate
CID 68857402
methyl N-[2-[(3,5-difluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 68714173
methyl N-[2-[(R)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(2,3-difluorophenyl)methoxy]ethyl]carbamate
CID 16717890
methyl N-[2-[(R)-[(3R)-1-[(2-amino-3-cyclohexylpropyl)carbamoyl]piperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethyl]carbamate
CID 59201380

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).