ethyl 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate

C20H32N4O4 — CID 42460174

IUPACethyl 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(C[C@@H]2CCCCO2)CCN(C(=O)Cn2nc(C)nc2C)CC1
InChIInChI=1S/C20H32N4O4/c1-4-27-19(26)20(13-17-7-5-6-12-28-17)8-10-23(11-9-20)18(25)14-24-16(3)21-15(2)22-24/h17H,4-14H2,1-3H3/t17-/m0/s1
InChIKeyJLDOIUPSDHCYSL-KRWDZBQOSA-N
MW392.50 g/mol
LogP2.03
Rot. Bonds6

About ethyl 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate

ethyl 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate (PubChem CID 42460174) has the molecular formula C20H32N4O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is ethyl 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate
PubChem CID42460174
Molecular FormulaC20H32N4O4
Molecular Weight392.50 g/mol
Exact Mass392.24
IUPAC Nameethyl 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(C[C@@H]2CCCCO2)CCN(C(=O)Cn2nc(C)nc2C)CC1
InChIInChI=1S/C20H32N4O4/c1-4-27-19(26)20(13-17-7-5-6-12-28-17)8-10-23(11-9-20)18(25)14-24-16(3)21-15(2)22-24/h17H,4-14H2,1-3H3/t17-/m0/s1
InChIKeyJLDOIUPSDHCYSL-KRWDZBQOSA-N
XLogP2.03
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 42117656
ethyl 1-[(4-methoxyphenyl)carbamoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
CID 45200318
ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(2-phenylethyl)piperidine-4-carboxylate
CID 25447850
ethyl 1-[(2-methoxycarbonylphenyl)carbamoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
CID 45241326
ethyl 1-(1H-indol-2-ylmethyl)-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate
CID 25299071
ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(3-prop-2-enoxybenzoyl)piperidine-4-carboxylate
CID 42459916
ethyl 1-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate
CID 25293826
1-[(5aS,8aS)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(oxolan-2-yl)ethanone
CID 110229376
ethyl 1-amino-2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]cyclopentane-1-carboxylate
CID 79571488
2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1-[(2S)-2-ethylmorpholin-4-yl]ethanone
CID 100841395
ethyl 2-(oxepan-2-yl)acetate
CID 14174537
2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-1-morpholin-4-ylethanone
CID 95291830

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate (CID 42460174) is ethyl 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(C(=O)Cn2nc(C)nc2C)CC1.
What is the InChIKey of ethyl 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate?
The InChIKey is JLDOIUPSDHCYSL-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H32N4O4/c1-4-27-19(26)20(13-17-7-5-6-12-28-17)8-10-23(11-9-20)18(25)14-24-16(3)21-15(2)22-24/h17H,4-14H2,1-3H3/t17-/m0/s1.
What are the key properties of ethyl 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 42460174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).