tert-butyl N-[(6S)-6-[(3,5-dinitrobenzoyl)-methylamino]cyclohex-3-en-1-yl]carbamate

C19H24N4O7 — CID 143532200

IUPACtert-butyl N-[(6S)-6-[(3,5-dinitrobenzoyl)-methylamino]cyclohex-3-en-1-yl]carbamate
SMILESCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@H]1CC=CCC1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H24N4O7/c1-19(2,3)30-18(25)20-15-7-5-6-8-16(15)21(4)17(24)12-9-13(22(26)27)11-14(10-12)23(28)29/h5-6,9-11,15-16H,7-8H2,1-4H3,(H,20,25)/t15?,16-/m0/s1
InChIKeyNATKLLQLUZQHAK-LYKKTTPLSA-N
MW420.42 g/mol
LogP3.19
Rot. Bonds5

About tert-butyl N-[(6S)-6-[(3,5-dinitrobenzoyl)-methylamino]cyclohex-3-en-1-yl]carbamate

tert-butyl N-[(6S)-6-[(3,5-dinitrobenzoyl)-methylamino]cyclohex-3-en-1-yl]carbamate (PubChem CID 143532200) has the molecular formula C19H24N4O7 and a molecular weight of 420.42 g/mol. Its IUPAC name is tert-butyl N-[(6S)-6-[(3,5-dinitrobenzoyl)-methylamino]cyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6S)-6-[(3,5-dinitrobenzoyl)-methylamino]cyclohex-3-en-1-yl]carbamate
PubChem CID143532200
Molecular FormulaC19H24N4O7
Molecular Weight420.42 g/mol
Exact Mass420.16
IUPAC Nametert-butyl N-[(6S)-6-[(3,5-dinitrobenzoyl)-methylamino]cyclohex-3-en-1-yl]carbamate
SMILESCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@H]1CC=CCC1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H24N4O7/c1-19(2,3)30-18(25)20-15-7-5-6-8-16(15)21(4)17(24)12-9-13(22(26)27)11-14(10-12)23(28)29/h5-6,9-11,15-16H,7-8H2,1-4H3,(H,20,25)/t15?,16-/m0/s1
InChIKeyNATKLLQLUZQHAK-LYKKTTPLSA-N
XLogP3.19
TPSA144.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264
tert-butyl N-[(1R,2S)-2-(4-nitrophenyl)cyclopropyl]carbamate
CID 86673141
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
[(1S)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 3-nitrobenzoate
CID 143194029
tert-butyl N-[(1R,2S)-2-(3-nitrophenyl)cyclopropyl]carbamate
CID 20666535
tert-butyl N-[(1R,6S)-6-(hydroxymethyl)cyclohex-3-en-1-yl]carbamate
CID 101136349
tert-butyl N-[(1S,2S)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]carbamate
CID 67280728
tert-butyl N-[(1S,6S)-6-(dimethylamino)-4-methylcyclohex-3-en-1-yl]carbamate
CID 134429719
N-methyl-N-(4-methylcyclohexyl)-3,5-dinitrobenzamide
CID 32919661
tert-butyl N-(3,5-diaminophenyl)carbamate;3,5-dinitroaniline
CID 161033777
methyl (1R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
CID 11345843
[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-3-yl] 4-nitrobenzoate
CID 176816511

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6S)-6-[(3,5-dinitrobenzoyl)-methylamino]cyclohex-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(6S)-6-[(3,5-dinitrobenzoyl)-methylamino]cyclohex-3-en-1-yl]carbamate (CID 143532200) is tert-butyl N-[(6S)-6-[(3,5-dinitrobenzoyl)-methylamino]cyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(6S)-6-[(3,5-dinitrobenzoyl)-methylamino]cyclohex-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(6S)-6-[(3,5-dinitrobenzoyl)-methylamino]cyclohex-3-en-1-yl]carbamate is CN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@H]1CC=CCC1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(6S)-6-[(3,5-dinitrobenzoyl)-methylamino]cyclohex-3-en-1-yl]carbamate?
The InChIKey is NATKLLQLUZQHAK-LYKKTTPLSA-N. The full InChI is InChI=1S/C19H24N4O7/c1-19(2,3)30-18(25)20-15-7-5-6-8-16(15)21(4)17(24)12-9-13(22(26)27)11-14(10-12)23(28)29/h5-6,9-11,15-16H,7-8H2,1-4H3,(H,20,25)/t15?,16-/m0/s1.
What are the key properties of tert-butyl N-[(6S)-6-[(3,5-dinitrobenzoyl)-methylamino]cyclohex-3-en-1-yl]carbamate?
tert-butyl N-[(6S)-6-[(3,5-dinitrobenzoyl)-methylamino]cyclohex-3-en-1-yl]carbamate has a molecular weight of 420.42 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6S)-6-[(3,5-dinitrobenzoyl)-methylamino]cyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 143532200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).