tert-butyl 3-[(6-nitro-1-oxoisochromene-3-carbonyl)amino]piperidine-1-carboxylate

C20H23N3O7 — CID 175651651

IUPACtert-butyl 3-[(6-nitro-1-oxoisochromene-3-carbonyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NC(=O)c2cc3cc([N+](=O)[O-])ccc3c(=O)o2)C1
InChIInChI=1S/C20H23N3O7/c1-20(2,3)30-19(26)22-8-4-5-13(11-22)21-17(24)16-10-12-9-14(23(27)28)6-7-15(12)18(25)29-16/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,21,24)
InChIKeyFHBVMPALYUHNOL-UHFFFAOYSA-N
MW417.42 g/mol
LogP2.83
Rot. Bonds3

About tert-butyl 3-[(6-nitro-1-oxoisochromene-3-carbonyl)amino]piperidine-1-carboxylate

tert-butyl 3-[(6-nitro-1-oxoisochromene-3-carbonyl)amino]piperidine-1-carboxylate (PubChem CID 175651651) has the molecular formula C20H23N3O7 and a molecular weight of 417.42 g/mol. Its IUPAC name is tert-butyl 3-[(6-nitro-1-oxoisochromene-3-carbonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(6-nitro-1-oxoisochromene-3-carbonyl)amino]piperidine-1-carboxylate
PubChem CID175651651
Molecular FormulaC20H23N3O7
Molecular Weight417.42 g/mol
Exact Mass417.15
IUPAC Nametert-butyl 3-[(6-nitro-1-oxoisochromene-3-carbonyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NC(=O)c2cc3cc([N+](=O)[O-])ccc3c(=O)o2)C1
InChIInChI=1S/C20H23N3O7/c1-20(2,3)30-19(26)22-8-4-5-13(11-22)21-17(24)16-10-12-9-14(23(27)28)6-7-15(12)18(25)29-16/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,21,24)
InChIKeyFHBVMPALYUHNOL-UHFFFAOYSA-N
XLogP2.83
TPSA131.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 52.83
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'}

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Related Compounds

N-cyclopropyl-7-nitro-1-oxoisochromene-3-carboxamide
CID 172904128
tert-butyl (3R)-3-(2-carbamoyl-4-nitroanilino)piperidine-1-carboxylate
CID 124907561
tert-butyl (3S)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate
CID 124908108
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629655
tert-butyl (3S)-3-[[(6-nitroquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 97172273
tert-butyl 3-[(3-phenylbenzoyl)amino]piperidine-1-carboxylate
CID 122598194
tert-butyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate
CID 71630800
[3-(methylamino)piperidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone;hydrochloride
CID 119487885
tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane
CID 162112445
tert-butyl 3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71631132
tert-butyl (3S)-3-[(5-fluoro-2-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 146123662

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6-nitro-1-oxoisochromene-3-carbonyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(6-nitro-1-oxoisochromene-3-carbonyl)amino]piperidine-1-carboxylate (CID 175651651) is tert-butyl 3-[(6-nitro-1-oxoisochromene-3-carbonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(6-nitro-1-oxoisochromene-3-carbonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(6-nitro-1-oxoisochromene-3-carbonyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(NC(=O)c2cc3cc([N+](=O)[O-])ccc3c(=O)o2)C1.
What is the InChIKey of tert-butyl 3-[(6-nitro-1-oxoisochromene-3-carbonyl)amino]piperidine-1-carboxylate?
The InChIKey is FHBVMPALYUHNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O7/c1-20(2,3)30-19(26)22-8-4-5-13(11-22)21-17(24)16-10-12-9-14(23(27)28)6-7-15(12)18(25)29-16/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl 3-[(6-nitro-1-oxoisochromene-3-carbonyl)amino]piperidine-1-carboxylate?
tert-butyl 3-[(6-nitro-1-oxoisochromene-3-carbonyl)amino]piperidine-1-carboxylate has a molecular weight of 417.42 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(6-nitro-1-oxoisochromene-3-carbonyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 175651651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).