tert-butyl 4-[(1S)-1-(6-chloropyrazin-2-yl)-2-ethoxycarbonyloxy-2-oxoethyl]piperidine-1-carboxylate

C19H26ClN3O6 — CID 10048189

IUPACtert-butyl 4-[(1S)-1-(6-chloropyrazin-2-yl)-2-ethoxycarbonyloxy-2-oxoethyl]piperidine-1-carboxylate
SMILESCCOC(=O)OC(=O)[C@H](c1cncc(Cl)n1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H26ClN3O6/c1-5-27-18(26)28-16(24)15(13-10-21-11-14(20)22-13)12-6-8-23(9-7-12)17(25)29-19(2,3)4/h10-12,15H,5-9H2,1-4H3/t15-/m0/s1
InChIKeyUGPPERCUXIZKDR-HNNXBMFYSA-N
MW427.89 g/mol
LogP3.56
Rot. Bonds4

About tert-butyl 4-[(1S)-1-(6-chloropyrazin-2-yl)-2-ethoxycarbonyloxy-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[(1S)-1-(6-chloropyrazin-2-yl)-2-ethoxycarbonyloxy-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 10048189) has the molecular formula C19H26ClN3O6 and a molecular weight of 427.89 g/mol. Its IUPAC name is tert-butyl 4-[(1S)-1-(6-chloropyrazin-2-yl)-2-ethoxycarbonyloxy-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1S)-1-(6-chloropyrazin-2-yl)-2-ethoxycarbonyloxy-2-oxoethyl]piperidine-1-carboxylate
PubChem CID10048189
Molecular FormulaC19H26ClN3O6
Molecular Weight427.89 g/mol
Exact Mass427.15
IUPAC Nametert-butyl 4-[(1S)-1-(6-chloropyrazin-2-yl)-2-ethoxycarbonyloxy-2-oxoethyl]piperidine-1-carboxylate
SMILESCCOC(=O)OC(=O)[C@H](c1cncc(Cl)n1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H26ClN3O6/c1-5-27-18(26)28-16(24)15(13-10-21-11-14(20)22-13)12-6-8-23(9-7-12)17(25)29-19(2,3)4/h10-12,15H,5-9H2,1-4H3/t15-/m0/s1
InChIKeyUGPPERCUXIZKDR-HNNXBMFYSA-N
XLogP3.56
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(6-chloropyrazin-2-yl)piperazine-1-carboxylate;2,6-dichloropyrazine
CID 87578550
tert-butyl 4-(1,2-diethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 177337295
tert-butyl 4-(2-ethoxy-1-iodo-2-oxoethyl)piperidine-1-carboxylate
CID 45357856
tert-butyl 4-[1-(4-bromophenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate
CID 121454620
tert-butyl 4-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2,6-dichloropyrazine;methane
CID 158096472
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 4-(1-amino-3-ethoxy-3-oxopropyl)piperidine-1-carboxylate;hydrochloride
CID 46738164
tert-butyl 4-(diethoxymethyl)piperidine-1-carboxylate
CID 170993452
tert-butyl 4-carbamoyl-4-(6-chloropyrazin-2-yl)piperidine-1-carboxylate
CID 167995710
tert-butyl 4-[1-(2-chloro-3-fluoro-5-pyridin-3-yloxyphenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate
CID 178162670
2-bromo-6-chloropyrazine;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(6-chloropyrazin-2-yl)amino]piperidine-1-carboxylate
CID 158644505
tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate
CID 137373257

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1S)-1-(6-chloropyrazin-2-yl)-2-ethoxycarbonyloxy-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1S)-1-(6-chloropyrazin-2-yl)-2-ethoxycarbonyloxy-2-oxoethyl]piperidine-1-carboxylate (CID 10048189) is tert-butyl 4-[(1S)-1-(6-chloropyrazin-2-yl)-2-ethoxycarbonyloxy-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1S)-1-(6-chloropyrazin-2-yl)-2-ethoxycarbonyloxy-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1S)-1-(6-chloropyrazin-2-yl)-2-ethoxycarbonyloxy-2-oxoethyl]piperidine-1-carboxylate is CCOC(=O)OC(=O)[C@H](c1cncc(Cl)n1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(1S)-1-(6-chloropyrazin-2-yl)-2-ethoxycarbonyloxy-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is UGPPERCUXIZKDR-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26ClN3O6/c1-5-27-18(26)28-16(24)15(13-10-21-11-14(20)22-13)12-6-8-23(9-7-12)17(25)29-19(2,3)4/h10-12,15H,5-9H2,1-4H3/t15-/m0/s1.
What are the key properties of tert-butyl 4-[(1S)-1-(6-chloropyrazin-2-yl)-2-ethoxycarbonyloxy-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[(1S)-1-(6-chloropyrazin-2-yl)-2-ethoxycarbonyloxy-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 427.89 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1S)-1-(6-chloropyrazin-2-yl)-2-ethoxycarbonyloxy-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 10048189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).