tert-butyl N-[(2S,3R,4R)-2-(4-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]carbamate

C20H21BrN2O5 — CID 102338506

IUPACtert-butyl N-[(2S,3R,4R)-2-(4-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1c2ccccc2O[C@@H](c2ccc(Br)cc2)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C20H21BrN2O5/c1-20(2,3)28-19(24)22-16-14-6-4-5-7-15(14)27-18(17(16)23(25)26)12-8-10-13(21)11-9-12/h4-11,16-18H,1-3H3,(H,22,24)/t16-,17-,18+/m1/s1
InChIKeyYWQGQPLUALCVDV-KURKYZTESA-N
MW449.30 g/mol
LogP4.79
Rot. Bonds3

About tert-butyl N-[(2S,3R,4R)-2-(4-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]carbamate

tert-butyl N-[(2S,3R,4R)-2-(4-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]carbamate (PubChem CID 102338506) has the molecular formula C20H21BrN2O5 and a molecular weight of 449.30 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R,4R)-2-(4-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R,4R)-2-(4-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]carbamate
PubChem CID102338506
Molecular FormulaC20H21BrN2O5
Molecular Weight449.30 g/mol
Exact Mass448.06
IUPAC Nametert-butyl N-[(2S,3R,4R)-2-(4-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1c2ccccc2O[C@@H](c2ccc(Br)cc2)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C20H21BrN2O5/c1-20(2,3)28-19(24)22-16-14-6-4-5-7-15(14)27-18(17(16)23(25)26)12-8-10-13(21)11-9-12/h4-11,16-18H,1-3H3,(H,22,24)/t16-,17-,18+/m1/s1
InChIKeyYWQGQPLUALCVDV-KURKYZTESA-N
XLogP4.79
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 54.79
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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Related Compounds

(2R,3S,4R)-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 1229687
tert-butyl N-[(1S,2S)-2-(4-bromoanilino)-1,2-dihydronaphthalen-1-yl]carbamate
CID 122382364
tert-butyl N-[(2R)-5-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 176982067
tert-butyl N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]carbamate
CID 172878388
methyl 2-[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-5-yl]acetate
CID 59863962
tert-butyl N-[(2R,3S)-4-oxo-2-phenyl-5-prop-2-ynyl-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 86604637
tert-butyl N-[(3S,4S)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]carbamate
CID 146234658
tert-butyl N-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142301737
tert-butyl N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 163763965
tert-butyl N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate;molecular hydrogen
CID 144568067
tert-butyl N-[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 28875372
tert-butyl N-[(1S,2S)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]carbamate
CID 67280728

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R,4R)-2-(4-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R,4R)-2-(4-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]carbamate (CID 102338506) is tert-butyl N-[(2S,3R,4R)-2-(4-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R,4R)-2-(4-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R,4R)-2-(4-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1c2ccccc2O[C@@H](c2ccc(Br)cc2)[C@@H]1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[(2S,3R,4R)-2-(4-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]carbamate?
The InChIKey is YWQGQPLUALCVDV-KURKYZTESA-N. The full InChI is InChI=1S/C20H21BrN2O5/c1-20(2,3)28-19(24)22-16-14-6-4-5-7-15(14)27-18(17(16)23(25)26)12-8-10-13(21)11-9-12/h4-11,16-18H,1-3H3,(H,22,24)/t16-,17-,18+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R,4R)-2-(4-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]carbamate?
tert-butyl N-[(2S,3R,4R)-2-(4-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]carbamate has a molecular weight of 449.30 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R,4R)-2-(4-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]carbamate is sourced from PubChem (CID 102338506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).