tert-butyl 4-(1-acetyl-3-hydroxy-3,4-dihydro-2H-quinolin-4-yl)piperazine-1-carboxylate

C20H29N3O4 — CID 91331755

IUPACtert-butyl 4-(1-acetyl-3-hydroxy-3,4-dihydro-2H-quinolin-4-yl)piperazine-1-carboxylate
SMILESCC(=O)N1CC(O)C(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21
InChIInChI=1S/C20H29N3O4/c1-14(24)23-13-17(25)18(15-7-5-6-8-16(15)23)21-9-11-22(12-10-21)19(26)27-20(2,3)4/h5-8,17-18,25H,9-13H2,1-4H3
InChIKeyNWWGQLPRISTQOK-UHFFFAOYSA-N
MW375.47 g/mol
LogP2.01
Rot. Bonds1

About tert-butyl 4-(1-acetyl-3-hydroxy-3,4-dihydro-2H-quinolin-4-yl)piperazine-1-carboxylate

tert-butyl 4-(1-acetyl-3-hydroxy-3,4-dihydro-2H-quinolin-4-yl)piperazine-1-carboxylate (PubChem CID 91331755) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is tert-butyl 4-(1-acetyl-3-hydroxy-3,4-dihydro-2H-quinolin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-acetyl-3-hydroxy-3,4-dihydro-2H-quinolin-4-yl)piperazine-1-carboxylate
PubChem CID91331755
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Nametert-butyl 4-(1-acetyl-3-hydroxy-3,4-dihydro-2H-quinolin-4-yl)piperazine-1-carboxylate
SMILESCC(=O)N1CC(O)C(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21
InChIInChI=1S/C20H29N3O4/c1-14(24)23-13-17(25)18(15-7-5-6-8-16(15)23)21-9-11-22(12-10-21)19(26)27-20(2,3)4/h5-8,17-18,25H,9-13H2,1-4H3
InChIKeyNWWGQLPRISTQOK-UHFFFAOYSA-N
XLogP2.01
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-(1-acetyl-3-hydroxy-3,4-dihydro-2H-quinolin-4-yl)piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (4R)-4-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 124566960
tert-butyl (3S)-3-amino-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 139593173
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
tert-butyl 4-amino-3,4-dihydro-2H-quinoline-1-carboxylate
CID 18337536
tert-butyl 1-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 18673576
tert-butyl 4-(2,3-diethyl-1H-inden-1-yl)piperazine-1-carboxylate
CID 134949829
tert-butyl 4-(2-hydroxycyclopentyl)piperazine-1-carboxylate
CID 82123805
tert-butyl (4R)-4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95735407
tert-butyl 4-(methylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 79122225
tert-butyl (3S,4R)-3-hydroxy-4-(2-methylphenyl)piperidine-1-carboxylate
CID 95566698
tert-butyl (3S,4S)-3-hydroxy-4-[methyl(prop-2-ynyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 122154671
tert-butyl 4-(1-benzoyloxyazetidin-3-yl)piperazine-1-carboxylate
CID 163839766

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-acetyl-3-hydroxy-3,4-dihydro-2H-quinolin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-acetyl-3-hydroxy-3,4-dihydro-2H-quinolin-4-yl)piperazine-1-carboxylate (CID 91331755) is tert-butyl 4-(1-acetyl-3-hydroxy-3,4-dihydro-2H-quinolin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-acetyl-3-hydroxy-3,4-dihydro-2H-quinolin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-acetyl-3-hydroxy-3,4-dihydro-2H-quinolin-4-yl)piperazine-1-carboxylate is CC(=O)N1CC(O)C(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21.
What is the InChIKey of tert-butyl 4-(1-acetyl-3-hydroxy-3,4-dihydro-2H-quinolin-4-yl)piperazine-1-carboxylate?
The InChIKey is NWWGQLPRISTQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-14(24)23-13-17(25)18(15-7-5-6-8-16(15)23)21-9-11-22(12-10-21)19(26)27-20(2,3)4/h5-8,17-18,25H,9-13H2,1-4H3.
What are the key properties of tert-butyl 4-(1-acetyl-3-hydroxy-3,4-dihydro-2H-quinolin-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(1-acetyl-3-hydroxy-3,4-dihydro-2H-quinolin-4-yl)piperazine-1-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-acetyl-3-hydroxy-3,4-dihydro-2H-quinolin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 91331755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).