tert-butyl N-(5-hydroxy-3-methylpentyl)carbamate;tert-butyl 4-[2-(8-nitroquinolin-6-yl)oxyethyl]piperidine-1-carboxylate;ethane

C34H56N4O8 — CID 145192224

IUPACtert-butyl N-(5-hydroxy-3-methylpentyl)carbamate;tert-butyl 4-[2-(8-nitroquinolin-6-yl)oxyethyl]piperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(CCOc2cc([N+](=O)[O-])c3ncccc3c2)CC1.CC(CCO)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H27N3O5.C11H23NO3.C2H6/c1-21(2,3)29-20(25)23-10-6-15(7-11-23)8-12-28-17-13-16-5-4-9-22-19(16)18(14-17)24(26)27;1-9(6-8-13)5-7-12-10(14)15-11(2,3)4;1-2/h4-5,9,13-15H,6-8,10-12H2,1-3H3;9,13H,5-8H2,1-4H3,(H,12,14);1-2H3
InChIKeyKMXAHFLPNBQUJI-UHFFFAOYSA-N
MW648.84 g/mol
LogP7.50
Rot. Bonds10

About tert-butyl N-(5-hydroxy-3-methylpentyl)carbamate;tert-butyl 4-[2-(8-nitroquinolin-6-yl)oxyethyl]piperidine-1-carboxylate;ethane

tert-butyl N-(5-hydroxy-3-methylpentyl)carbamate;tert-butyl 4-[2-(8-nitroquinolin-6-yl)oxyethyl]piperidine-1-carboxylate;ethane (PubChem CID 145192224) has the molecular formula C34H56N4O8 and a molecular weight of 648.84 g/mol. Its IUPAC name is tert-butyl N-(5-hydroxy-3-methylpentyl)carbamate;tert-butyl 4-[2-(8-nitroquinolin-6-yl)oxyethyl]piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl N-(5-hydroxy-3-methylpentyl)carbamate;tert-butyl 4-[2-(8-nitroquinolin-6-yl)oxyethyl]piperidine-1-carboxylate;ethane
PubChem CID145192224
Molecular FormulaC34H56N4O8
Molecular Weight648.84 g/mol
Exact Mass648.41
IUPAC Nametert-butyl N-(5-hydroxy-3-methylpentyl)carbamate;tert-butyl 4-[2-(8-nitroquinolin-6-yl)oxyethyl]piperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(CCOc2cc([N+](=O)[O-])c3ncccc3c2)CC1.CC(CCO)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H27N3O5.C11H23NO3.C2H6/c1-21(2,3)29-20(25)23-10-6-15(7-11-23)8-12-28-17-13-16-5-4-9-22-19(16)18(14-17)24(26)27;1-9(6-8-13)5-7-12-10(14)15-11(2,3)4;1-2/h4-5,9,13-15H,6-8,10-12H2,1-3H3;9,13H,5-8H2,1-4H3,(H,12,14);1-2H3
InChIKeyKMXAHFLPNBQUJI-UHFFFAOYSA-N
XLogP7.50
TPSA153.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.84
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-(3,4-dinitrophenoxy)ethyl]piperidine-1-carboxylate
CID 86612986
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl (3R)-3-[(3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97171290
tert-butyl 4-[[(R)-(3-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97171452
tert-butyl 4-[(3-nitro-2-pyridinyl)sulfonylmethyl]piperidine-1-carboxylate
CID 71630380
tert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 71630071
tert-butyl 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 53255950
tert-butyl 4-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 71630068
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104
tert-butyl (3R)-3-[[(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 86318245
tert-butyl 4-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]piperidine-1-carboxylate
CID 97175773
tert-butyl 4-[2-(4-ethylphenoxy)ethyl]piperidine-1-carboxylate
CID 143255517

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-hydroxy-3-methylpentyl)carbamate;tert-butyl 4-[2-(8-nitroquinolin-6-yl)oxyethyl]piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl N-(5-hydroxy-3-methylpentyl)carbamate;tert-butyl 4-[2-(8-nitroquinolin-6-yl)oxyethyl]piperidine-1-carboxylate;ethane (CID 145192224) is tert-butyl N-(5-hydroxy-3-methylpentyl)carbamate;tert-butyl 4-[2-(8-nitroquinolin-6-yl)oxyethyl]piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl N-(5-hydroxy-3-methylpentyl)carbamate;tert-butyl 4-[2-(8-nitroquinolin-6-yl)oxyethyl]piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl N-(5-hydroxy-3-methylpentyl)carbamate;tert-butyl 4-[2-(8-nitroquinolin-6-yl)oxyethyl]piperidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCC(CCOc2cc([N+](=O)[O-])c3ncccc3c2)CC1.CC(CCO)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(5-hydroxy-3-methylpentyl)carbamate;tert-butyl 4-[2-(8-nitroquinolin-6-yl)oxyethyl]piperidine-1-carboxylate;ethane?
The InChIKey is KMXAHFLPNBQUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5.C11H23NO3.C2H6/c1-21(2,3)29-20(25)23-10-6-15(7-11-23)8-12-28-17-13-16-5-4-9-22-19(16)18(14-17)24(26)27;1-9(6-8-13)5-7-12-10(14)15-11(2,3)4;1-2/h4-5,9,13-15H,6-8,10-12H2,1-3H3;9,13H,5-8H2,1-4H3,(H,12,14);1-2H3.
What are the key properties of tert-butyl N-(5-hydroxy-3-methylpentyl)carbamate;tert-butyl 4-[2-(8-nitroquinolin-6-yl)oxyethyl]piperidine-1-carboxylate;ethane?
tert-butyl N-(5-hydroxy-3-methylpentyl)carbamate;tert-butyl 4-[2-(8-nitroquinolin-6-yl)oxyethyl]piperidine-1-carboxylate;ethane has a molecular weight of 648.84 g/mol, XLogP of 7.50, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-hydroxy-3-methylpentyl)carbamate;tert-butyl 4-[2-(8-nitroquinolin-6-yl)oxyethyl]piperidine-1-carboxylate;ethane is sourced from PubChem (CID 145192224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).