1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;tert-butyl 4-(2-pyrimidin-4-ylacetyl)piperidine-1-carboxylate;methane;4-methylpyrimidine

C35H56N6O7 — CID 159186680

IUPAC1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;tert-butyl 4-(2-pyrimidin-4-ylacetyl)piperidine-1-carboxylate;methane;4-methylpyrimidine
SMILESC.CC(C)(C)OC(=O)N1CCC(C(=O)Cc2ccncn2)CC1.CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.Cc1ccncn1
InChIInChI=1S/C16H23N3O3.C13H23NO4.C5H6N2.CH4/c1-16(2,3)22-15(21)19-8-5-12(6-9-19)14(20)10-13-4-7-17-11-18-13;1-5-17-11(15)10-6-8-14(9-7-10)12(16)18-13(2,3)4;1-5-2-3-6-4-7-5;/h4,7,11-12H,5-6,8-10H2,1-3H3;10H,5-9H2,1-4H3;2-4H,1H3;1H4
InChIKeyKNORPPNEZOWARX-UHFFFAOYSA-N
MW672.87 g/mol
LogP5.85
Rot. Bonds5

About 1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;tert-butyl 4-(2-pyrimidin-4-ylacetyl)piperidine-1-carboxylate;methane;4-methylpyrimidine

1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;tert-butyl 4-(2-pyrimidin-4-ylacetyl)piperidine-1-carboxylate;methane;4-methylpyrimidine (PubChem CID 159186680) has the molecular formula C35H56N6O7 and a molecular weight of 672.87 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;tert-butyl 4-(2-pyrimidin-4-ylacetyl)piperidine-1-carboxylate;methane;4-methylpyrimidine.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;tert-butyl 4-(2-pyrimidin-4-ylacetyl)piperidine-1-carboxylate;methane;4-methylpyrimidine
PubChem CID159186680
Molecular FormulaC35H56N6O7
Molecular Weight672.87 g/mol
Exact Mass672.42
IUPAC Name1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;tert-butyl 4-(2-pyrimidin-4-ylacetyl)piperidine-1-carboxylate;methane;4-methylpyrimidine
SMILESC.CC(C)(C)OC(=O)N1CCC(C(=O)Cc2ccncn2)CC1.CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.Cc1ccncn1
InChIInChI=1S/C16H23N3O3.C13H23NO4.C5H6N2.CH4/c1-16(2,3)22-15(21)19-8-5-12(6-9-19)14(20)10-13-4-7-17-11-18-13;1-5-17-11(15)10-6-8-14(9-7-10)12(16)18-13(2,3)4;1-5-2-3-6-4-7-5;/h4,7,11-12H,5-6,8-10H2,1-3H3;10H,5-9H2,1-4H3;2-4H,1H3;1H4
InChIKeyKNORPPNEZOWARX-UHFFFAOYSA-N
XLogP5.85
TPSA154.01 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.87
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2-pyridin-2-ylacetyl)piperidine-1-carboxylate
CID 46941819
tert-butyl 4-[2-(2-methylsulfanylpyrimidin-4-yl)acetyl]piperidine-1-carboxylate
CID 21036756
1-(1-methylpiperidin-4-yl)-2-pyrimidin-4-ylethanone
CID 116832883
tert-butyl 4-(pyrimidin-4-ylmethylamino)azepane-1-carboxylate
CID 107255037
tert-butyl 4-[2-[(2-pyridin-2-ylacetyl)amino]acetyl]piperidine-1-carboxylate
CID 139271621
tert-butyl 4-(4-ethoxycarbonylpiperidin-1-yl)azepane-1-carboxylate
CID 123273994
1-O-tert-butyl 4-O-(methylsulfanylmethyl) piperidine-1,4-dicarboxylate
CID 163304307
tert-butyl 3-(2-pyridin-3-ylacetyl)pyrrolidine-1-carboxylate
CID 107092081
tert-butyl 4-methyl-4-(pyrimidin-4-ylmethylamino)piperidine-1-carboxylate
CID 107254388
tert-butyl 4-aminopiperidine-1-carboxylate;2-methylpyridine
CID 153338980
tert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51218821
4-O-[2-(4-bromophenoxy)ethyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
CID 55393223

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;tert-butyl 4-(2-pyrimidin-4-ylacetyl)piperidine-1-carboxylate;methane;4-methylpyrimidine?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;tert-butyl 4-(2-pyrimidin-4-ylacetyl)piperidine-1-carboxylate;methane;4-methylpyrimidine (CID 159186680) is 1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;tert-butyl 4-(2-pyrimidin-4-ylacetyl)piperidine-1-carboxylate;methane;4-methylpyrimidine.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;tert-butyl 4-(2-pyrimidin-4-ylacetyl)piperidine-1-carboxylate;methane;4-methylpyrimidine?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;tert-butyl 4-(2-pyrimidin-4-ylacetyl)piperidine-1-carboxylate;methane;4-methylpyrimidine is C.CC(C)(C)OC(=O)N1CCC(C(=O)Cc2ccncn2)CC1.CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.Cc1ccncn1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;tert-butyl 4-(2-pyrimidin-4-ylacetyl)piperidine-1-carboxylate;methane;4-methylpyrimidine?
The InChIKey is KNORPPNEZOWARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3.C13H23NO4.C5H6N2.CH4/c1-16(2,3)22-15(21)19-8-5-12(6-9-19)14(20)10-13-4-7-17-11-18-13;1-5-17-11(15)10-6-8-14(9-7-10)12(16)18-13(2,3)4;1-5-2-3-6-4-7-5;/h4,7,11-12H,5-6,8-10H2,1-3H3;10H,5-9H2,1-4H3;2-4H,1H3;1H4.
What are the key properties of 1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;tert-butyl 4-(2-pyrimidin-4-ylacetyl)piperidine-1-carboxylate;methane;4-methylpyrimidine?
1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;tert-butyl 4-(2-pyrimidin-4-ylacetyl)piperidine-1-carboxylate;methane;4-methylpyrimidine has a molecular weight of 672.87 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;tert-butyl 4-(2-pyrimidin-4-ylacetyl)piperidine-1-carboxylate;methane;4-methylpyrimidine is sourced from PubChem (CID 159186680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).