tert-butyl 4-[(2-chloro-5-ethoxycarbonyl-3-nitro-4-pyridinyl)amino]azepane-1-carboxylate

C19H27ClN4O6 — CID 59291839

IUPACtert-butyl 4-[(2-chloro-5-ethoxycarbonyl-3-nitro-4-pyridinyl)amino]azepane-1-carboxylate
SMILESCCOC(=O)c1cnc(Cl)c([N+](=O)[O-])c1NC1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H27ClN4O6/c1-5-29-17(25)13-11-21-16(20)15(24(27)28)14(13)22-12-7-6-9-23(10-8-12)18(26)30-19(2,3)4/h11-12H,5-10H2,1-4H3,(H,21,22)
InChIKeyVIOZJNKVZLVGCG-UHFFFAOYSA-N
MW442.90 g/mol
LogP4.02
Rot. Bonds5

About tert-butyl 4-[(2-chloro-5-ethoxycarbonyl-3-nitro-4-pyridinyl)amino]azepane-1-carboxylate

tert-butyl 4-[(2-chloro-5-ethoxycarbonyl-3-nitro-4-pyridinyl)amino]azepane-1-carboxylate (PubChem CID 59291839) has the molecular formula C19H27ClN4O6 and a molecular weight of 442.90 g/mol. Its IUPAC name is tert-butyl 4-[(2-chloro-5-ethoxycarbonyl-3-nitro-4-pyridinyl)amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-chloro-5-ethoxycarbonyl-3-nitro-4-pyridinyl)amino]azepane-1-carboxylate
PubChem CID59291839
Molecular FormulaC19H27ClN4O6
Molecular Weight442.90 g/mol
Exact Mass442.16
IUPAC Nametert-butyl 4-[(2-chloro-5-ethoxycarbonyl-3-nitro-4-pyridinyl)amino]azepane-1-carboxylate
SMILESCCOC(=O)c1cnc(Cl)c([N+](=O)[O-])c1NC1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H27ClN4O6/c1-5-29-17(25)13-11-21-16(20)15(24(27)28)14(13)22-12-7-6-9-23(10-8-12)18(26)30-19(2,3)4/h11-12H,5-10H2,1-4H3,(H,21,22)
InChIKeyVIOZJNKVZLVGCG-UHFFFAOYSA-N
XLogP4.02
TPSA123.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 4-[(3-bromo-5-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 68897720
ethyl 4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate
CID 171483008
ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate
CID 175562032
tert-butyl 4-[(1,3,5-trimethylpyrazol-4-yl)amino]azepane-1-carboxylate
CID 103980702
ethyl 5-chloro-6-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridine-3-carboxylate
CID 68960873
ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate
CID 175562049
tert-butyl 4-(3-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 130431417
ethyl 2-(butylamino)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidine-5-carboxylate
CID 171483001
tert-butyl 4-[(4-methyl-3-pyridinyl)amino]azepane-1-carboxylate
CID 103982125
tert-butyl 4-(2,3,4-trifluoro-6-nitroanilino)piperidine-1-carboxylate
CID 140763120
tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate
CID 103980355
ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-thiazole-4-carboxylate
CID 23131099

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-chloro-5-ethoxycarbonyl-3-nitro-4-pyridinyl)amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-chloro-5-ethoxycarbonyl-3-nitro-4-pyridinyl)amino]azepane-1-carboxylate (CID 59291839) is tert-butyl 4-[(2-chloro-5-ethoxycarbonyl-3-nitro-4-pyridinyl)amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-chloro-5-ethoxycarbonyl-3-nitro-4-pyridinyl)amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-chloro-5-ethoxycarbonyl-3-nitro-4-pyridinyl)amino]azepane-1-carboxylate is CCOC(=O)c1cnc(Cl)c([N+](=O)[O-])c1NC1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(2-chloro-5-ethoxycarbonyl-3-nitro-4-pyridinyl)amino]azepane-1-carboxylate?
The InChIKey is VIOZJNKVZLVGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN4O6/c1-5-29-17(25)13-11-21-16(20)15(24(27)28)14(13)22-12-7-6-9-23(10-8-12)18(26)30-19(2,3)4/h11-12H,5-10H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl 4-[(2-chloro-5-ethoxycarbonyl-3-nitro-4-pyridinyl)amino]azepane-1-carboxylate?
tert-butyl 4-[(2-chloro-5-ethoxycarbonyl-3-nitro-4-pyridinyl)amino]azepane-1-carboxylate has a molecular weight of 442.90 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-chloro-5-ethoxycarbonyl-3-nitro-4-pyridinyl)amino]azepane-1-carboxylate is sourced from PubChem (CID 59291839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).