tert-butyl 4-(3-chloro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate

C16H22ClN3O4 — CID 67401100

IUPACtert-butyl 4-(3-chloro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1
InChIInChI=1S/C16H22ClN3O4/c1-16(2,3)24-15(22)20-7-5-19(6-8-20)13-12(17)9-11(10-18-13)14(21)23-4/h9-10H,5-8H2,1-4H3
InChIKeyGRKSDWQIBHVRQH-UHFFFAOYSA-N
MW355.82 g/mol
LogP2.58
Rot. Bonds2

About tert-butyl 4-(3-chloro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate

tert-butyl 4-(3-chloro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 67401100) has the molecular formula C16H22ClN3O4 and a molecular weight of 355.82 g/mol. Its IUPAC name is tert-butyl 4-(3-chloro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-chloro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
PubChem CID67401100
Molecular FormulaC16H22ClN3O4
Molecular Weight355.82 g/mol
Exact Mass355.13
IUPAC Nametert-butyl 4-(3-chloro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1
InChIInChI=1S/C16H22ClN3O4/c1-16(2,3)24-15(22)20-7-5-19(6-8-20)13-12(17)9-11(10-18-13)14(21)23-4/h9-10H,5-8H2,1-4H3
InChIKeyGRKSDWQIBHVRQH-UHFFFAOYSA-N
XLogP2.58
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(5-methoxycarbonyl-3-trimethylsilyl-2-pyridinyl)piperazine-1-carboxylate
CID 70861209
tert-butyl 4-(5-methoxycarbonyl-3-phenyl-2-pyridinyl)piperazine-1-carboxylate
CID 59427561
tert-butyl 4-(6-chloro-4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 58229586
tert-butyl 4-(2-chloro-6-methoxycarbonyl-4-pyridinyl)piperazine-1-carboxylate
CID 178116339
tert-butyl 4-[3-cyano-5-(5-methoxycarbonyl-2-methylphenyl)-2-pyridinyl]piperazine-1-carboxylate
CID 118946246
tert-butyl 4-(4-carbonochloridoyl-2-chlorophenyl)piperazine-1-carboxylate;3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 161281509
6-O-tert-butyl 3-O-methyl 5,7-dihydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate
CID 71433196
tert-butyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 46739269
tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate
CID 67048475
7-O-tert-butyl 3-O-methyl 6,8-dihydro-5H-1,7-naphthyridine-3,7-dicarboxylate
CID 53446461
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
CID 56763780
tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 164879195

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-chloro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-chloro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate (CID 67401100) is tert-butyl 4-(3-chloro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-chloro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-chloro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate is COC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1.
What is the InChIKey of tert-butyl 4-(3-chloro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is GRKSDWQIBHVRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O4/c1-16(2,3)24-15(22)20-7-5-19(6-8-20)13-12(17)9-11(10-18-13)14(21)23-4/h9-10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(3-chloro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate?
tert-butyl 4-(3-chloro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 355.82 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-chloro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 67401100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).