tert-butyl N-[2-methyl-4-(3-nitroquinolin-4-yl)butan-2-yl]carbamate

C19H25N3O4 — CID 58227665

IUPACtert-butyl N-[2-methyl-4-(3-nitroquinolin-4-yl)butan-2-yl]carbamate
SMILESCC(C)(CCc1c([N+](=O)[O-])cnc2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H25N3O4/c1-18(2,3)26-17(23)21-19(4,5)11-10-14-13-8-6-7-9-15(13)20-12-16(14)22(24)25/h6-9,12H,10-11H2,1-5H3,(H,21,23)
InChIKeyZBHWAPWIIIXMEP-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.38
Rot. Bonds5

About tert-butyl N-[2-methyl-4-(3-nitroquinolin-4-yl)butan-2-yl]carbamate

tert-butyl N-[2-methyl-4-(3-nitroquinolin-4-yl)butan-2-yl]carbamate (PubChem CID 58227665) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-4-(3-nitroquinolin-4-yl)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-4-(3-nitroquinolin-4-yl)butan-2-yl]carbamate
PubChem CID58227665
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Nametert-butyl N-[2-methyl-4-(3-nitroquinolin-4-yl)butan-2-yl]carbamate
SMILESCC(C)(CCc1c([N+](=O)[O-])cnc2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H25N3O4/c1-18(2,3)26-17(23)21-19(4,5)11-10-14-13-8-6-7-9-15(13)20-12-16(14)22(24)25/h6-9,12H,10-11H2,1-5H3,(H,21,23)
InChIKeyZBHWAPWIIIXMEP-UHFFFAOYSA-N
XLogP4.38
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-4-(3-nitroquinolin-4-yl)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-4-(3-nitroquinolin-4-yl)butan-2-yl]carbamate (CID 58227665) is tert-butyl N-[2-methyl-4-(3-nitroquinolin-4-yl)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-4-(3-nitroquinolin-4-yl)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-4-(3-nitroquinolin-4-yl)butan-2-yl]carbamate is CC(C)(CCc1c([N+](=O)[O-])cnc2ccccc12)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-methyl-4-(3-nitroquinolin-4-yl)butan-2-yl]carbamate?
The InChIKey is ZBHWAPWIIIXMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-18(2,3)26-17(23)21-19(4,5)11-10-14-13-8-6-7-9-15(13)20-12-16(14)22(24)25/h6-9,12H,10-11H2,1-5H3,(H,21,23).
What are the key properties of tert-butyl N-[2-methyl-4-(3-nitroquinolin-4-yl)butan-2-yl]carbamate?
tert-butyl N-[2-methyl-4-(3-nitroquinolin-4-yl)butan-2-yl]carbamate has a molecular weight of 359.43 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-4-(3-nitroquinolin-4-yl)butan-2-yl]carbamate is sourced from PubChem (CID 58227665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).