tert-butyl N-[(1R,3S)-3-(5-nitro-3-oxo-1H-isoindol-2-yl)cyclohexyl]carbamate

C19H25N3O5 — CID 168799328

IUPACtert-butyl N-[(1R,3S)-3-(5-nitro-3-oxo-1H-isoindol-2-yl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC[C@H](N2Cc3ccc([N+](=O)[O-])cc3C2=O)C1
InChIInChI=1S/C19H25N3O5/c1-19(2,3)27-18(24)20-13-5-4-6-14(9-13)21-11-12-7-8-15(22(25)26)10-16(12)17(21)23/h7-8,10,13-14H,4-6,9,11H2,1-3H3,(H,20,24)/t13-,14+/m1/s1
InChIKeyGBISBRDFKGWNPA-KGLIPLIRSA-N
MW375.43 g/mol
LogP3.39
Rot. Bonds3

About tert-butyl N-[(1R,3S)-3-(5-nitro-3-oxo-1H-isoindol-2-yl)cyclohexyl]carbamate

tert-butyl N-[(1R,3S)-3-(5-nitro-3-oxo-1H-isoindol-2-yl)cyclohexyl]carbamate (PubChem CID 168799328) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-3-(5-nitro-3-oxo-1H-isoindol-2-yl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3S)-3-(5-nitro-3-oxo-1H-isoindol-2-yl)cyclohexyl]carbamate
PubChem CID168799328
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Nametert-butyl N-[(1R,3S)-3-(5-nitro-3-oxo-1H-isoindol-2-yl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC[C@H](N2Cc3ccc([N+](=O)[O-])cc3C2=O)C1
InChIInChI=1S/C19H25N3O5/c1-19(2,3)27-18(24)20-13-5-4-6-14(9-13)21-11-12-7-8-15(22(25)26)10-16(12)17(21)23/h7-8,10,13-14H,4-6,9,11H2,1-3H3,(H,20,24)/t13-,14+/m1/s1
InChIKeyGBISBRDFKGWNPA-KGLIPLIRSA-N
XLogP3.39
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.39
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

tert-butyl N-[(1R,3S)-3-[5-(methylamino)-3-oxo-1H-isoindol-2-yl]cyclohexyl]carbamate
CID 168827102
tert-butyl N-[(1S,2S)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]carbamate
CID 67280728
tert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate
CID 133328196
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
CID 86594866
tert-butyl N-[(1R,3S)-3-(4-nitroindazol-1-yl)cyclohexyl]carbamate
CID 168826973
tert-butyl N-[4-(2-bromo-5-nitroanilino)cyclohexyl]carbamate
CID 113267947
tert-butyl N-[(3S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 133316274
tert-butyl N-[3-(5-fluoro-2-nitroanilino)cyclohexyl]carbamate
CID 113268191
tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 77496342
tert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate
CID 97174007
tert-butyl N-[1-[3-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-nitrophenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 58865586

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S)-3-(5-nitro-3-oxo-1H-isoindol-2-yl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3S)-3-(5-nitro-3-oxo-1H-isoindol-2-yl)cyclohexyl]carbamate (CID 168799328) is tert-butyl N-[(1R,3S)-3-(5-nitro-3-oxo-1H-isoindol-2-yl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3S)-3-(5-nitro-3-oxo-1H-isoindol-2-yl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3S)-3-(5-nitro-3-oxo-1H-isoindol-2-yl)cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCC[C@H](N2Cc3ccc([N+](=O)[O-])cc3C2=O)C1.
What is the InChIKey of tert-butyl N-[(1R,3S)-3-(5-nitro-3-oxo-1H-isoindol-2-yl)cyclohexyl]carbamate?
The InChIKey is GBISBRDFKGWNPA-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-19(2,3)27-18(24)20-13-5-4-6-14(9-13)21-11-12-7-8-15(22(25)26)10-16(12)17(21)23/h7-8,10,13-14H,4-6,9,11H2,1-3H3,(H,20,24)/t13-,14+/m1/s1.
What are the key properties of tert-butyl N-[(1R,3S)-3-(5-nitro-3-oxo-1H-isoindol-2-yl)cyclohexyl]carbamate?
tert-butyl N-[(1R,3S)-3-(5-nitro-3-oxo-1H-isoindol-2-yl)cyclohexyl]carbamate has a molecular weight of 375.43 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3S)-3-(5-nitro-3-oxo-1H-isoindol-2-yl)cyclohexyl]carbamate is sourced from PubChem (CID 168799328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).