tert-butyl N-[(1S)-1-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-3-methylbutyl]carbamate

C26H33N3O5 — CID 132547389

IUPACtert-butyl N-[(1S)-1-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-3-methylbutyl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@]1([N+](=O)[O-])Cc2ccccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C26H33N3O5/c1-18(2)15-22(27-24(31)34-25(3,4)5)26(29(32)33)16-20-13-9-10-14-21(20)28(23(26)30)17-19-11-7-6-8-12-19/h6-14,18,22H,15-17H2,1-5H3,(H,27,31)/t22-,26-/m0/s1
InChIKeyYLBPBHZLZCSUTI-NVQXNPDNSA-N
MW467.57 g/mol
LogP4.73
Rot. Bonds7

About tert-butyl N-[(1S)-1-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-3-methylbutyl]carbamate

tert-butyl N-[(1S)-1-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-3-methylbutyl]carbamate (PubChem CID 132547389) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-3-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-3-methylbutyl]carbamate
PubChem CID132547389
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Nametert-butyl N-[(1S)-1-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-3-methylbutyl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@]1([N+](=O)[O-])Cc2ccccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C26H33N3O5/c1-18(2)15-22(27-24(31)34-25(3,4)5)26(29(32)33)16-20-13-9-10-14-21(20)28(23(26)30)17-19-11-7-6-8-12-19/h6-14,18,22H,15-17H2,1-5H3,(H,27,31)/t22-,26-/m0/s1
InChIKeyYLBPBHZLZCSUTI-NVQXNPDNSA-N
XLogP4.73
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.73
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'}

Analyze tert-butyl N-[(1S)-1-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-3-methylbutyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-thiophen-3-ylmethyl]carbamate
CID 132547388
tert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-(4-methoxyphenyl)methyl]carbamate
CID 132547379
(3S)-N,1-dibenzyl-3-methyl-2-oxo-4H-quinoline-3-carboxamide
CID 101469872
tert-butyl N-[1-(1-benzyl-4-methylpyrrolidin-3-yl)ethyl]carbamate
CID 69076839
tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate
CID 102198631
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868936
2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3H-indole-2-carboxylic acid
CID 70199120
tert-butyl N-[(S)-[(3S)-1-benzyl-6-chloro-3-fluoro-2-oxoindol-3-yl]-phenylmethyl]carbamate
CID 164670221
tert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate
CID 102586940
tert-butyl N-[(2R,3S)-1-(dibenzylamino)-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 57059484
tert-butyl N-[(1R,2R)-2-nitro-1-phenylpropyl]carbamate
CID 102077718
benzyl (3R,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)heptanoate
CID 71546640

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-3-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-3-methylbutyl]carbamate (CID 132547389) is tert-butyl N-[(1S)-1-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-3-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-3-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-3-methylbutyl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@]1([N+](=O)[O-])Cc2ccccc2N(Cc2ccccc2)C1=O.
What is the InChIKey of tert-butyl N-[(1S)-1-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-3-methylbutyl]carbamate?
The InChIKey is YLBPBHZLZCSUTI-NVQXNPDNSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-18(2)15-22(27-24(31)34-25(3,4)5)26(29(32)33)16-20-13-9-10-14-21(20)28(23(26)30)17-19-11-7-6-8-12-19/h6-14,18,22H,15-17H2,1-5H3,(H,27,31)/t22-,26-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-3-methylbutyl]carbamate?
tert-butyl N-[(1S)-1-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-3-methylbutyl]carbamate has a molecular weight of 467.57 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-3-methylbutyl]carbamate is sourced from PubChem (CID 132547389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).