(2-methylpropan-2-yl)oxycarbonyl 2-amino-4-pyridin-4-ylpiperazine-1-carboxylate

C15H22N4O4 — CID 87312162

IUPAC(2-methylpropan-2-yl)oxycarbonyl 2-amino-4-pyridin-4-ylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)OC(=O)N1CCN(c2ccncc2)CC1N
InChIInChI=1S/C15H22N4O4/c1-15(2,3)23-14(21)22-13(20)19-9-8-18(10-12(19)16)11-4-6-17-7-5-11/h4-7,12H,8-10,16H2,1-3H3
InChIKeyRRBGJTZQHFEDAF-UHFFFAOYSA-N
MW322.37 g/mol
LogP1.56
Rot. Bonds1

About (2-methylpropan-2-yl)oxycarbonyl 2-amino-4-pyridin-4-ylpiperazine-1-carboxylate

(2-methylpropan-2-yl)oxycarbonyl 2-amino-4-pyridin-4-ylpiperazine-1-carboxylate (PubChem CID 87312162) has the molecular formula C15H22N4O4 and a molecular weight of 322.37 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxycarbonyl 2-amino-4-pyridin-4-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxycarbonyl 2-amino-4-pyridin-4-ylpiperazine-1-carboxylate
PubChem CID87312162
Molecular FormulaC15H22N4O4
Molecular Weight322.37 g/mol
Exact Mass322.16
IUPAC Name(2-methylpropan-2-yl)oxycarbonyl 2-amino-4-pyridin-4-ylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)OC(=O)N1CCN(c2ccncc2)CC1N
InChIInChI=1S/C15H22N4O4/c1-15(2,3)23-14(21)22-13(20)19-9-8-18(10-12(19)16)11-4-6-17-7-5-11/h4-7,12H,8-10,16H2,1-3H3
InChIKeyRRBGJTZQHFEDAF-UHFFFAOYSA-N
XLogP1.56
TPSA97.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]piperidine-1-carboxylate
CID 15947415
tert-butyl N-[(1-pyridin-4-ylpiperidin-3-yl)methyl]carbamate
CID 66805430
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
tert-butyl (2R)-4-(3-amino-4-pyridinyl)-2-methylpiperazine-1-carboxylate;methane
CID 160643676
tert-butyl 4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 118164545
ethyl 2-piperidin-4-yl-4-pyridin-4-ylpiperazine-1-carboxylate
CID 91350585
tert-butyl 4-(4-aminophenyl)-2-(difluoromethyl)piperazine-1-carboxylate
CID 145440850
tert-butyl N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]carbamate
CID 20801237
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618
tert-butyl (3R,4R)-3-amino-4-pyridin-4-ylpiperidine-1-carboxylate
CID 97357623
tert-butyl 4-pyridin-4-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 134394486

Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxycarbonyl 2-amino-4-pyridin-4-ylpiperazine-1-carboxylate?
The IUPAC name of (2-methylpropan-2-yl)oxycarbonyl 2-amino-4-pyridin-4-ylpiperazine-1-carboxylate (CID 87312162) is (2-methylpropan-2-yl)oxycarbonyl 2-amino-4-pyridin-4-ylpiperazine-1-carboxylate.
What is the SMILES notation for (2-methylpropan-2-yl)oxycarbonyl 2-amino-4-pyridin-4-ylpiperazine-1-carboxylate?
The canonical SMILES for (2-methylpropan-2-yl)oxycarbonyl 2-amino-4-pyridin-4-ylpiperazine-1-carboxylate is CC(C)(C)OC(=O)OC(=O)N1CCN(c2ccncc2)CC1N.
What is the InChIKey of (2-methylpropan-2-yl)oxycarbonyl 2-amino-4-pyridin-4-ylpiperazine-1-carboxylate?
The InChIKey is RRBGJTZQHFEDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4/c1-15(2,3)23-14(21)22-13(20)19-9-8-18(10-12(19)16)11-4-6-17-7-5-11/h4-7,12H,8-10,16H2,1-3H3.
What are the key properties of (2-methylpropan-2-yl)oxycarbonyl 2-amino-4-pyridin-4-ylpiperazine-1-carboxylate?
(2-methylpropan-2-yl)oxycarbonyl 2-amino-4-pyridin-4-ylpiperazine-1-carboxylate has a molecular weight of 322.37 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxycarbonyl 2-amino-4-pyridin-4-ylpiperazine-1-carboxylate is sourced from PubChem (CID 87312162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).