ethyl (3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylate

C15H25N3O2 — CID 42574885

IUPACethyl (3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2c(C)nn(C)c2C)C1
InChIInChI=1S/C15H25N3O2/c1-5-20-15(19)13-7-6-8-18(9-13)10-14-11(2)16-17(4)12(14)3/h13H,5-10H2,1-4H3/t13-/m0/s1
InChIKeyGOIRYYLSXYPTOE-ZDUSSCGKSA-N
MW279.38 g/mol
LogP1.81
Rot. Bonds4

About ethyl (3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylate

ethyl (3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylate (PubChem CID 42574885) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is ethyl (3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylate
PubChem CID42574885
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Nameethyl (3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2c(C)nn(C)c2C)C1
InChIInChI=1S/C15H25N3O2/c1-5-20-15(19)13-7-6-8-18(9-13)10-14-11(2)16-17(4)12(14)3/h13H,5-10H2,1-4H3/t13-/m0/s1
InChIKeyGOIRYYLSXYPTOE-ZDUSSCGKSA-N
XLogP1.81
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylate
CID 25247693
ethyl 1-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]piperidine-3-carboxylate
CID 51223560
(3R)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-ol
CID 129488572
ethyl (3R)-1-(1,3,5-trimethylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 81338794
ethyl (3S)-1-(1,3,5-trimethylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 81338391
ethyl (3S)-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidine-3-carboxylate
CID 115536573
ethyl (3R)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidine-3-carboxylate
CID 81361290
ethyl (3S)-1-propylpiperidine-3-carboxylate
CID 51669174
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine-3-carboxamide
CID 54920320
[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-yl]methanamine
CID 19623272
2-methyl-2-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid
CID 83199001
ethyl (3R)-1-[(1-propyltetrazol-5-yl)methyl]piperidine-3-carboxylate
CID 81337751

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylate (CID 42574885) is ethyl (3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(Cc2c(C)nn(C)c2C)C1.
What is the InChIKey of ethyl (3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylate?
The InChIKey is GOIRYYLSXYPTOE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-5-20-15(19)13-7-6-8-18(9-13)10-14-11(2)16-17(4)12(14)3/h13H,5-10H2,1-4H3/t13-/m0/s1.
What are the key properties of ethyl (3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylate?
ethyl (3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylate has a molecular weight of 279.38 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 42574885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).