tert-butyl 4-(4-methylbenzoyl)-3-[2-[(3R)-2-oxopiperidin-3-yl]acetyl]piperazine-1-carboxylate

C24H33N3O5 — CID 58467818

IUPACtert-butyl 4-(4-methylbenzoyl)-3-[2-[(3R)-2-oxopiperidin-3-yl]acetyl]piperazine-1-carboxylate
SMILESCc1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2C(=O)C[C@H]2CCCNC2=O)cc1
InChIInChI=1S/C24H33N3O5/c1-16-7-9-17(10-8-16)22(30)27-13-12-26(23(31)32-24(2,3)4)15-19(27)20(28)14-18-6-5-11-25-21(18)29/h7-10,18-19H,5-6,11-15H2,1-4H3,(H,25,29)/t18-,19?/m1/s1
InChIKeyFBQANGNPBZZNIG-MRTLOADZSA-N
MW443.54 g/mol
LogP2.54
Rot. Bonds4

About tert-butyl 4-(4-methylbenzoyl)-3-[2-[(3R)-2-oxopiperidin-3-yl]acetyl]piperazine-1-carboxylate

tert-butyl 4-(4-methylbenzoyl)-3-[2-[(3R)-2-oxopiperidin-3-yl]acetyl]piperazine-1-carboxylate (PubChem CID 58467818) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is tert-butyl 4-(4-methylbenzoyl)-3-[2-[(3R)-2-oxopiperidin-3-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-methylbenzoyl)-3-[2-[(3R)-2-oxopiperidin-3-yl]acetyl]piperazine-1-carboxylate
PubChem CID58467818
Molecular FormulaC24H33N3O5
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Nametert-butyl 4-(4-methylbenzoyl)-3-[2-[(3R)-2-oxopiperidin-3-yl]acetyl]piperazine-1-carboxylate
SMILESCc1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2C(=O)C[C@H]2CCCNC2=O)cc1
InChIInChI=1S/C24H33N3O5/c1-16-7-9-17(10-8-16)22(30)27-13-12-26(23(31)32-24(2,3)4)15-19(27)20(28)14-18-6-5-11-25-21(18)29/h7-10,18-19H,5-6,11-15H2,1-4H3,(H,25,29)/t18-,19?/m1/s1
InChIKeyFBQANGNPBZZNIG-MRTLOADZSA-N
XLogP2.54
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-(4-methylbenzoyl)-3-[2-[(3R)-2-oxopiperidin-3-yl]acetyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[(3R)-2-oxopiperidin-3-yl]ethyl]piperidine-1-carboxylate
CID 10335583
tert-butyl 3-(4-methylbenzoyl)piperidine-1-carboxylate
CID 122200685
tert-butyl (4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydro-2,7-naphthyridine-2-carboxylate
CID 156559281
tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate
CID 168509862
1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 71631880
tert-butyl 4-[(2-oxoazepan-3-yl)methylsulfanylmethyl]piperidine-1-carboxylate
CID 167986408
tert-butyl 3-(4-methylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172639821
tert-butyl (7R)-15-amino-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate
CID 146651982
tert-butyl (7S)-15-amino-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate
CID 126545730
tert-butyl 4-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methylpiperazine-1-carboxylate
CID 71863088
tert-butyl (9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
CID 97111995
tert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960869

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-methylbenzoyl)-3-[2-[(3R)-2-oxopiperidin-3-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-methylbenzoyl)-3-[2-[(3R)-2-oxopiperidin-3-yl]acetyl]piperazine-1-carboxylate (CID 58467818) is tert-butyl 4-(4-methylbenzoyl)-3-[2-[(3R)-2-oxopiperidin-3-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-methylbenzoyl)-3-[2-[(3R)-2-oxopiperidin-3-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-methylbenzoyl)-3-[2-[(3R)-2-oxopiperidin-3-yl]acetyl]piperazine-1-carboxylate is Cc1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2C(=O)C[C@H]2CCCNC2=O)cc1.
What is the InChIKey of tert-butyl 4-(4-methylbenzoyl)-3-[2-[(3R)-2-oxopiperidin-3-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is FBQANGNPBZZNIG-MRTLOADZSA-N. The full InChI is InChI=1S/C24H33N3O5/c1-16-7-9-17(10-8-16)22(30)27-13-12-26(23(31)32-24(2,3)4)15-19(27)20(28)14-18-6-5-11-25-21(18)29/h7-10,18-19H,5-6,11-15H2,1-4H3,(H,25,29)/t18-,19?/m1/s1.
What are the key properties of tert-butyl 4-(4-methylbenzoyl)-3-[2-[(3R)-2-oxopiperidin-3-yl]acetyl]piperazine-1-carboxylate?
tert-butyl 4-(4-methylbenzoyl)-3-[2-[(3R)-2-oxopiperidin-3-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 443.54 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-methylbenzoyl)-3-[2-[(3R)-2-oxopiperidin-3-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 58467818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).