2,2-dimethylpropyl 4-(4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate

C17H25N3O4 — CID 11992422

IUPAC2,2-dimethylpropyl 4-(4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
SMILESCOC(=O)c1ccnc(N2CCN(C(=O)OCC(C)(C)C)CC2)c1
InChIInChI=1S/C17H25N3O4/c1-17(2,3)12-24-16(22)20-9-7-19(8-10-20)14-11-13(5-6-18-14)15(21)23-4/h5-6,11H,7-10,12H2,1-4H3
InChIKeyDFWIWTCIFCEQAE-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.17
Rot. Bonds3

About 2,2-dimethylpropyl 4-(4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate

2,2-dimethylpropyl 4-(4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 11992422) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2,2-dimethylpropyl 4-(4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 4-(4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
PubChem CID11992422
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name2,2-dimethylpropyl 4-(4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
SMILESCOC(=O)c1ccnc(N2CCN(C(=O)OCC(C)(C)C)CC2)c1
InChIInChI=1S/C17H25N3O4/c1-17(2,3)12-24-16(22)20-9-7-19(8-10-20)14-11-13(5-6-18-14)15(21)23-4/h5-6,11H,7-10,12H2,1-4H3
InChIKeyDFWIWTCIFCEQAE-UHFFFAOYSA-N
XLogP2.17
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-dimethylpropyl 4-[4-[5-(dimethylamino)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 11992804
2,2-dimethylpropyl 4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 11992706
ethyl 4-[4-[(4-methoxyphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 109174338
ethyl 4-[4-[(2-methoxyphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 109174336
ethyl 2-(4-methylpiperazin-1-yl)pyridine-4-carboxylate
CID 2762483
methyl 2-(3,4-dimethylpiperazin-1-yl)pyridine-4-carboxylate
CID 114075028
methyl 2-[4-[(2R)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]pyridine-4-carboxylate
CID 94616340
methyl 2-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]pyridine-4-carboxylate
CID 94616339
methyl 2-(3-hydroxy-3-methylpiperidin-1-yl)pyridine-4-carboxylate
CID 114075096
ethyl 4-[4-(1-phenylethylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylate
CID 109170069
ethyl 4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-pyridinyl]piperazine-1-carboxylate
CID 109172337
tert-butyl 4-[4-(3-bromo-2-methoxy-5-methoxycarbonylphenyl)-2-pyridinyl]piperazine-1-carboxylate
CID 166166718

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 4-(4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 4-(4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate (CID 11992422) is 2,2-dimethylpropyl 4-(4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 4-(4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 4-(4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate is COC(=O)c1ccnc(N2CCN(C(=O)OCC(C)(C)C)CC2)c1.
What is the InChIKey of 2,2-dimethylpropyl 4-(4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is DFWIWTCIFCEQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-17(2,3)12-24-16(22)20-9-7-19(8-10-20)14-11-13(5-6-18-14)15(21)23-4/h5-6,11H,7-10,12H2,1-4H3.
What are the key properties of 2,2-dimethylpropyl 4-(4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate?
2,2-dimethylpropyl 4-(4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 4-(4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 11992422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).