tert-butyl N-[(1R,3S)-3-(4-nitroindazol-1-yl)cyclohexyl]carbamate

C18H24N4O4 — CID 168826973

IUPACtert-butyl N-[(1R,3S)-3-(4-nitroindazol-1-yl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC[C@H](n2ncc3c([N+](=O)[O-])cccc32)C1
InChIInChI=1S/C18H24N4O4/c1-18(2,3)26-17(23)20-12-6-4-7-13(10-12)21-15-8-5-9-16(22(24)25)14(15)11-19-21/h5,8-9,11-13H,4,6-7,10H2,1-3H3,(H,20,23)/t12-,13+/m1/s1
InChIKeyPURZJYZLGKIKMR-OLZOCXBDSA-N
MW360.41 g/mol
LogP3.95
Rot. Bonds3

About tert-butyl N-[(1R,3S)-3-(4-nitroindazol-1-yl)cyclohexyl]carbamate

tert-butyl N-[(1R,3S)-3-(4-nitroindazol-1-yl)cyclohexyl]carbamate (PubChem CID 168826973) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-3-(4-nitroindazol-1-yl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3S)-3-(4-nitroindazol-1-yl)cyclohexyl]carbamate
PubChem CID168826973
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Nametert-butyl N-[(1R,3S)-3-(4-nitroindazol-1-yl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC[C@H](n2ncc3c([N+](=O)[O-])cccc32)C1
InChIInChI=1S/C18H24N4O4/c1-18(2,3)26-17(23)20-12-6-4-7-13(10-12)21-15-8-5-9-16(22(24)25)14(15)11-19-21/h5,8-9,11-13H,4,6-7,10H2,1-3H3,(H,20,23)/t12-,13+/m1/s1
InChIKeyPURZJYZLGKIKMR-OLZOCXBDSA-N
XLogP3.95
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3-nitroquinolin-4-yl)amino]cyclopentyl]carbamate
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tert-butyl N-[2-methyl-1-(2-nitrophenyl)piperidin-4-yl]carbamate
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tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate
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tert-butyl N-[(1R,3S)-3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamate
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tert-butyl N-[3-(4-iodopyrazol-1-yl)cyclohexyl]carbamate
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tert-butyl N-[3-(5-fluoro-2-nitroanilino)cyclohexyl]carbamate
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tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate
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tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
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tert-butyl N-[4-[(2-amino-3-nitrobenzoyl)amino]cyclohexyl]carbamate
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tert-butyl N-[(1R,3S)-3-(5-nitro-3-oxo-1H-isoindol-2-yl)cyclohexyl]carbamate
CID 168799328
tert-butyl N-[3-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S)-3-(4-nitroindazol-1-yl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3S)-3-(4-nitroindazol-1-yl)cyclohexyl]carbamate (CID 168826973) is tert-butyl N-[(1R,3S)-3-(4-nitroindazol-1-yl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3S)-3-(4-nitroindazol-1-yl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3S)-3-(4-nitroindazol-1-yl)cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCC[C@H](n2ncc3c([N+](=O)[O-])cccc32)C1.
What is the InChIKey of tert-butyl N-[(1R,3S)-3-(4-nitroindazol-1-yl)cyclohexyl]carbamate?
The InChIKey is PURZJYZLGKIKMR-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-18(2,3)26-17(23)20-12-6-4-7-13(10-12)21-15-8-5-9-16(22(24)25)14(15)11-19-21/h5,8-9,11-13H,4,6-7,10H2,1-3H3,(H,20,23)/t12-,13+/m1/s1.
What are the key properties of tert-butyl N-[(1R,3S)-3-(4-nitroindazol-1-yl)cyclohexyl]carbamate?
tert-butyl N-[(1R,3S)-3-(4-nitroindazol-1-yl)cyclohexyl]carbamate has a molecular weight of 360.41 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3S)-3-(4-nitroindazol-1-yl)cyclohexyl]carbamate is sourced from PubChem (CID 168826973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).