tert-butyl (2R)-4-(6-chloro-5-methoxycarbonyl-2-pyridinyl)-2-ethylpiperazine-1-carboxylate

C18H26ClN3O4 — CID 140797558

IUPACtert-butyl (2R)-4-(6-chloro-5-methoxycarbonyl-2-pyridinyl)-2-ethylpiperazine-1-carboxylate
SMILESCC[C@@H]1CN(c2ccc(C(=O)OC)c(Cl)n2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H26ClN3O4/c1-6-12-11-21(9-10-22(12)17(24)26-18(2,3)4)14-8-7-13(15(19)20-14)16(23)25-5/h7-8,12H,6,9-11H2,1-5H3/t12-/m1/s1
InChIKeyLFEIZUQQEBJWDK-GFCCVEGCSA-N
MW383.88 g/mol
LogP3.36
Rot. Bonds3

About tert-butyl (2R)-4-(6-chloro-5-methoxycarbonyl-2-pyridinyl)-2-ethylpiperazine-1-carboxylate

tert-butyl (2R)-4-(6-chloro-5-methoxycarbonyl-2-pyridinyl)-2-ethylpiperazine-1-carboxylate (PubChem CID 140797558) has the molecular formula C18H26ClN3O4 and a molecular weight of 383.88 g/mol. Its IUPAC name is tert-butyl (2R)-4-(6-chloro-5-methoxycarbonyl-2-pyridinyl)-2-ethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-(6-chloro-5-methoxycarbonyl-2-pyridinyl)-2-ethylpiperazine-1-carboxylate
PubChem CID140797558
Molecular FormulaC18H26ClN3O4
Molecular Weight383.88 g/mol
Exact Mass383.16
IUPAC Nametert-butyl (2R)-4-(6-chloro-5-methoxycarbonyl-2-pyridinyl)-2-ethylpiperazine-1-carboxylate
SMILESCC[C@@H]1CN(c2ccc(C(=O)OC)c(Cl)n2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H26ClN3O4/c1-6-12-11-21(9-10-22(12)17(24)26-18(2,3)4)14-8-7-13(15(19)20-14)16(23)25-5/h7-8,12H,6,9-11H2,1-5H3/t12-/m1/s1
InChIKeyLFEIZUQQEBJWDK-GFCCVEGCSA-N
XLogP3.36
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-4-(6-chloro-5-methoxycarbonyl-2-pyridinyl)-2-ethylpiperazine-1-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

2-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073090
tert-butyl (2R)-4-(4-bromophenyl)-2-ethylpiperazine-1-carboxylate
CID 174086040
tert-butyl 2-ethyl-4-[6-[6-(methoxymethoxy)-2-methylindazol-5-yl]-1,5-naphthyridin-2-yl]piperazine-1-carboxylate
CID 169082148
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
methyl 6-chloro-5-[(2R,5R)-5-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylate
CID 90918166
tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (2S)-2-ethylpiperazine-1-carboxylate;methane;methyl 5-bromopyridine-2-carboxylate;hydrochloride
CID 158145270
tert-butyl (2R)-4-(6-chloro-2-methylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499251
tert-butyl (2R)-2-ethyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperazine-1-carboxylate
CID 91004541
tert-butyl (2R)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-ethylpiperazine-1-carboxylate
CID 59332368
tert-butyl (2R)-4-(6-bromo-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 86329596
tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 67371513
tert-butyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenyl]-2-ethylpiperazine-1-carboxylate
CID 59205025

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-(6-chloro-5-methoxycarbonyl-2-pyridinyl)-2-ethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-(6-chloro-5-methoxycarbonyl-2-pyridinyl)-2-ethylpiperazine-1-carboxylate (CID 140797558) is tert-butyl (2R)-4-(6-chloro-5-methoxycarbonyl-2-pyridinyl)-2-ethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-(6-chloro-5-methoxycarbonyl-2-pyridinyl)-2-ethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-(6-chloro-5-methoxycarbonyl-2-pyridinyl)-2-ethylpiperazine-1-carboxylate is CC[C@@H]1CN(c2ccc(C(=O)OC)c(Cl)n2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-(6-chloro-5-methoxycarbonyl-2-pyridinyl)-2-ethylpiperazine-1-carboxylate?
The InChIKey is LFEIZUQQEBJWDK-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H26ClN3O4/c1-6-12-11-21(9-10-22(12)17(24)26-18(2,3)4)14-8-7-13(15(19)20-14)16(23)25-5/h7-8,12H,6,9-11H2,1-5H3/t12-/m1/s1.
What are the key properties of tert-butyl (2R)-4-(6-chloro-5-methoxycarbonyl-2-pyridinyl)-2-ethylpiperazine-1-carboxylate?
tert-butyl (2R)-4-(6-chloro-5-methoxycarbonyl-2-pyridinyl)-2-ethylpiperazine-1-carboxylate has a molecular weight of 383.88 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-(6-chloro-5-methoxycarbonyl-2-pyridinyl)-2-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 140797558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).