tert-butyl 4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidine-1-carboxylate

C22H30N4O5 — CID 122642090

IUPACtert-butyl 4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidine-1-carboxylate
SMILESCc1noc(C)c1-c1ccc(NCC2CCN(C(=O)OC(C)(C)C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H30N4O5/c1-14-20(15(2)31-24-14)17-6-7-18(19(12-17)26(28)29)23-13-16-8-10-25(11-9-16)21(27)30-22(3,4)5/h6-7,12,16,23H,8-11,13H2,1-5H3
InChIKeyFFAKOEAPHBCNOM-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.93
Rot. Bonds5

About tert-butyl 4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidine-1-carboxylate (PubChem CID 122642090) has the molecular formula C22H30N4O5 and a molecular weight of 430.51 g/mol. Its IUPAC name is tert-butyl 4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidine-1-carboxylate
PubChem CID122642090
Molecular FormulaC22H30N4O5
Molecular Weight430.51 g/mol
Exact Mass430.22
IUPAC Nametert-butyl 4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidine-1-carboxylate
SMILESCc1noc(C)c1-c1ccc(NCC2CCN(C(=O)OC(C)(C)C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H30N4O5/c1-14-20(15(2)31-24-14)17-6-7-18(19(12-17)26(28)29)23-13-16-8-10-25(11-9-16)21(27)30-22(3,4)5/h6-7,12,16,23H,8-11,13H2,1-5H3
InChIKeyFFAKOEAPHBCNOM-UHFFFAOYSA-N
XLogP4.93
TPSA110.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone
CID 122649150
1-[4-[[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]methyl]piperidin-1-yl]ethanone;1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone
CID 159547116
tert-butyl 4-[(4-aminosulfanyl-2-nitroanilino)methyl]piperidine-1-carboxylate
CID 134318141
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl (3R)-3-[(2-nitro-4-sulfamoylanilino)methyl]piperidine-1-carboxylate
CID 124565254
tert-butyl (3S)-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 170709645
3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexan-1-one
CID 159728341
tert-butyl 4-[2-(3,4-dinitrophenoxy)ethyl]piperidine-1-carboxylate
CID 86612986
tert-butyl 4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 59868012
[4-[(4-methyl-2-nitroanilino)methyl]piperidin-1-yl]-phenylmethanone
CID 133340616
N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitrophenyl]-2-oxaspiro[3.3]heptan-6-amine
CID 134457688
tert-butyl 4-[4-[[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazine-1-carboxylate
CID 57474951

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidine-1-carboxylate (CID 122642090) is tert-butyl 4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidine-1-carboxylate is Cc1noc(C)c1-c1ccc(NCC2CCN(C(=O)OC(C)(C)C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl 4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidine-1-carboxylate?
The InChIKey is FFAKOEAPHBCNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5/c1-14-20(15(2)31-24-14)17-6-7-18(19(12-17)26(28)29)23-13-16-8-10-25(11-9-16)21(27)30-22(3,4)5/h6-7,12,16,23H,8-11,13H2,1-5H3.
What are the key properties of tert-butyl 4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidine-1-carboxylate has a molecular weight of 430.51 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 122642090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).