ethyl 4-[[(1R,2S)-2-[3-(1,2,4-triazol-1-yl)propanoylamino]cyclobutyl]amino]piperidine-1-carboxylate

C17H28N6O3 — CID 56905788

IUPACethyl 4-[[(1R,2S)-2-[3-(1,2,4-triazol-1-yl)propanoylamino]cyclobutyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N[C@@H]2CC[C@@H]2NC(=O)CCn2cncn2)CC1
InChIInChI=1S/C17H28N6O3/c1-2-26-17(25)22-8-5-13(6-9-22)20-14-3-4-15(14)21-16(24)7-10-23-12-18-11-19-23/h11-15,20H,2-10H2,1H3,(H,21,24)/t14-,15+/m1/s1
InChIKeyBBFWQZBCUSCIGS-CABCVRRESA-N
MW364.45 g/mol
LogP0.53
Rot. Bonds7

About ethyl 4-[[(1R,2S)-2-[3-(1,2,4-triazol-1-yl)propanoylamino]cyclobutyl]amino]piperidine-1-carboxylate

ethyl 4-[[(1R,2S)-2-[3-(1,2,4-triazol-1-yl)propanoylamino]cyclobutyl]amino]piperidine-1-carboxylate (PubChem CID 56905788) has the molecular formula C17H28N6O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is ethyl 4-[[(1R,2S)-2-[3-(1,2,4-triazol-1-yl)propanoylamino]cyclobutyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(1R,2S)-2-[3-(1,2,4-triazol-1-yl)propanoylamino]cyclobutyl]amino]piperidine-1-carboxylate
PubChem CID56905788
Molecular FormulaC17H28N6O3
Molecular Weight364.45 g/mol
Exact Mass364.22
IUPAC Nameethyl 4-[[(1R,2S)-2-[3-(1,2,4-triazol-1-yl)propanoylamino]cyclobutyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N[C@@H]2CC[C@@H]2NC(=O)CCn2cncn2)CC1
InChIInChI=1S/C17H28N6O3/c1-2-26-17(25)22-8-5-13(6-9-22)20-14-3-4-15(14)21-16(24)7-10-23-12-18-11-19-23/h11-15,20H,2-10H2,1H3,(H,21,24)/t14-,15+/m1/s1
InChIKeyBBFWQZBCUSCIGS-CABCVRRESA-N
XLogP0.53
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[(1R,2S)-2-[3-(1,2,4-triazol-1-yl)propanoylamino]cyclobutyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

N-(2-piperidin-1-ylethyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 45893430
Ethyl 4-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]piperidine-1-carboxylate
CID 5011165
N-(1-acetylpiperidin-4-yl)-3-(1,2,4-triazol-1-yl)propanamide
CID 47149858
Ethyl 4-[3-formamido-4-(tetrazol-1-yl)butanoyl]piperazine-1-carboxylate
CID 91282292
tert-Butyl (1-(1-ethyl-1H-1,2,4-triazol-5-yl)piperidin-3-yl)carbamate
CID 131747661
1-methyl-3-(2-methylpropyl)-1-[(3R)-1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl]urea
CID 178585169
N-[(3R)-1-cycloheptylpiperidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide
CID 26412982
N-[(3S)-1-cycloheptylpiperidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide
CID 26412986
Ethyl 4-[3-(1,2,4-triazol-1-yl)propanoylamino]piperidine-1-carboxylate
CID 31339749
N-piperidin-4-yl-2-(1,2,4-triazol-1-yl)propanamide
CID 43345765
1-(4-Aminopiperidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 43556264
N-methyl-N-piperidin-4-yl-2-(1,2,4-triazol-1-yl)acetamide
CID 43602106

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1R,2S)-2-[3-(1,2,4-triazol-1-yl)propanoylamino]cyclobutyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[(1R,2S)-2-[3-(1,2,4-triazol-1-yl)propanoylamino]cyclobutyl]amino]piperidine-1-carboxylate (CID 56905788) is ethyl 4-[[(1R,2S)-2-[3-(1,2,4-triazol-1-yl)propanoylamino]cyclobutyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(1R,2S)-2-[3-(1,2,4-triazol-1-yl)propanoylamino]cyclobutyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(1R,2S)-2-[3-(1,2,4-triazol-1-yl)propanoylamino]cyclobutyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N[C@@H]2CC[C@@H]2NC(=O)CCn2cncn2)CC1.
What is the InChIKey of ethyl 4-[[(1R,2S)-2-[3-(1,2,4-triazol-1-yl)propanoylamino]cyclobutyl]amino]piperidine-1-carboxylate?
The InChIKey is BBFWQZBCUSCIGS-CABCVRRESA-N. The full InChI is InChI=1S/C17H28N6O3/c1-2-26-17(25)22-8-5-13(6-9-22)20-14-3-4-15(14)21-16(24)7-10-23-12-18-11-19-23/h11-15,20H,2-10H2,1H3,(H,21,24)/t14-,15+/m1/s1.
What are the key properties of ethyl 4-[[(1R,2S)-2-[3-(1,2,4-triazol-1-yl)propanoylamino]cyclobutyl]amino]piperidine-1-carboxylate?
ethyl 4-[[(1R,2S)-2-[3-(1,2,4-triazol-1-yl)propanoylamino]cyclobutyl]amino]piperidine-1-carboxylate has a molecular weight of 364.45 g/mol, XLogP of 0.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1R,2S)-2-[3-(1,2,4-triazol-1-yl)propanoylamino]cyclobutyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 56905788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).