tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-quinolin-5-ylcarbamate;quinolin-5-amine

C33H42N4O7 — CID 162166731

IUPACtert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-quinolin-5-ylcarbamate;quinolin-5-amine
SMILESCC(C)(C)OC(=O)Nc1cccc2ncccc12.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Nc1cccc2ncccc12
InChIInChI=1S/C14H16N2O2.C10H18O5.C9H8N2/c1-14(2,3)18-13(17)16-12-8-4-7-11-10(12)6-5-9-15-11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;10-8-4-1-5-9-7(8)3-2-6-11-9/h4-9H,1-3H3,(H,16,17);1-6H3;1-6H,10H2
InChIKeyZNFQJGKFKIRRAY-UHFFFAOYSA-N
MW606.72 g/mol
LogP8.27
Rot. Bonds1

About tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-quinolin-5-ylcarbamate;quinolin-5-amine

tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-quinolin-5-ylcarbamate;quinolin-5-amine (PubChem CID 162166731) has the molecular formula C33H42N4O7 and a molecular weight of 606.72 g/mol. Its IUPAC name is tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-quinolin-5-ylcarbamate;quinolin-5-amine.

Molecular Properties

Compound Nametert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-quinolin-5-ylcarbamate;quinolin-5-amine
PubChem CID162166731
Molecular FormulaC33H42N4O7
Molecular Weight606.72 g/mol
Exact Mass606.31
IUPAC Nametert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-quinolin-5-ylcarbamate;quinolin-5-amine
SMILESCC(C)(C)OC(=O)Nc1cccc2ncccc12.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Nc1cccc2ncccc12
InChIInChI=1S/C14H16N2O2.C10H18O5.C9H8N2/c1-14(2,3)18-13(17)16-12-8-4-7-11-10(12)6-5-9-15-11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;10-8-4-1-5-9-7(8)3-2-6-11-9/h4-9H,1-3H3,(H,16,17);1-6H3;1-6H,10H2
InChIKeyZNFQJGKFKIRRAY-UHFFFAOYSA-N
XLogP8.27
TPSA151.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.72
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

methyl N-quinolin-5-ylcarbamate
CID 110734012
tert-butyl N-(8-hydroxyquinolin-5-yl)carbamate
CID 66916666
tert-butyl N-(3-amino-2-chlorophenyl)carbamate
CID 130506591
3,3-dimethyl-N-quinolin-5-ylbutanamide
CID 24654624
tert-butyl N-(2-amino-3-methylphenyl)carbamate
CID 76849218
tert-butyl N-(5-formylquinolin-8-yl)carbamate
CID 155816847
tert-butyl N-(2-oxoazepin-3-yl)carbamate
CID 21224786
tert-butyl N-(2-ethynyl-3-pyridinyl)carbamate
CID 87248899
tert-butyl N-[2-(bromomethyl)-3-pyridinyl]carbamate
CID 133061112
tert-butyl N-(7-bromoquinolin-4-yl)carbamate
CID 71742953
tert-butyl N-(2,4-difluorophenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,4-difluoroaniline
CID 159153378
4-[(2-methylpropan-2-yl)oxy]butyl N-(5-aminonaphthalen-1-yl)carbamate
CID 11078039

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-quinolin-5-ylcarbamate;quinolin-5-amine?
The IUPAC name of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-quinolin-5-ylcarbamate;quinolin-5-amine (CID 162166731) is tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-quinolin-5-ylcarbamate;quinolin-5-amine.
What is the SMILES notation for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-quinolin-5-ylcarbamate;quinolin-5-amine?
The canonical SMILES for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-quinolin-5-ylcarbamate;quinolin-5-amine is CC(C)(C)OC(=O)Nc1cccc2ncccc12.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Nc1cccc2ncccc12.
What is the InChIKey of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-quinolin-5-ylcarbamate;quinolin-5-amine?
The InChIKey is ZNFQJGKFKIRRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2.C10H18O5.C9H8N2/c1-14(2,3)18-13(17)16-12-8-4-7-11-10(12)6-5-9-15-11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;10-8-4-1-5-9-7(8)3-2-6-11-9/h4-9H,1-3H3,(H,16,17);1-6H3;1-6H,10H2.
What are the key properties of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-quinolin-5-ylcarbamate;quinolin-5-amine?
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-quinolin-5-ylcarbamate;quinolin-5-amine has a molecular weight of 606.72 g/mol, XLogP of 8.27, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-quinolin-5-ylcarbamate;quinolin-5-amine is sourced from PubChem (CID 162166731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).