methyl 1-[6-[ethyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]cyclobutane-1-carboxylate

C18H25N3O5 — CID 130331116

IUPACmethyl 1-[6-[ethyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]cyclobutane-1-carboxylate
SMILESCCN(c1ncc(C2(C(=O)OC)CCC2)cc1[N+](=O)[O-])C1CCOCC1
InChIInChI=1S/C18H25N3O5/c1-3-20(14-5-9-26-10-6-14)16-15(21(23)24)11-13(12-19-16)18(7-4-8-18)17(22)25-2/h11-12,14H,3-10H2,1-2H3
InChIKeyDQYUYGFHTDUKGL-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.59
Rot. Bonds6

About methyl 1-[6-[ethyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]cyclobutane-1-carboxylate

methyl 1-[6-[ethyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]cyclobutane-1-carboxylate (PubChem CID 130331116) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is methyl 1-[6-[ethyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[6-[ethyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]cyclobutane-1-carboxylate
PubChem CID130331116
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Namemethyl 1-[6-[ethyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]cyclobutane-1-carboxylate
SMILESCCN(c1ncc(C2(C(=O)OC)CCC2)cc1[N+](=O)[O-])C1CCOCC1
InChIInChI=1S/C18H25N3O5/c1-3-20(14-5-9-26-10-6-14)16-15(21(23)24)11-13(12-19-16)18(7-4-8-18)17(22)25-2/h11-12,14H,3-10H2,1-2H3
InChIKeyDQYUYGFHTDUKGL-UHFFFAOYSA-N
XLogP2.59
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.59
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl 1-[6-[ethyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[6-[ethyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]cyclobutane-1-carboxylate (CID 130331116) is methyl 1-[6-[ethyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[6-[ethyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[6-[ethyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]cyclobutane-1-carboxylate is CCN(c1ncc(C2(C(=O)OC)CCC2)cc1[N+](=O)[O-])C1CCOCC1.
What is the InChIKey of methyl 1-[6-[ethyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]cyclobutane-1-carboxylate?
The InChIKey is DQYUYGFHTDUKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-3-20(14-5-9-26-10-6-14)16-15(21(23)24)11-13(12-19-16)18(7-4-8-18)17(22)25-2/h11-12,14H,3-10H2,1-2H3.
What are the key properties of methyl 1-[6-[ethyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]cyclobutane-1-carboxylate?
methyl 1-[6-[ethyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]cyclobutane-1-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[6-[ethyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 130331116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).