3-[4-(3-aminopiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one

C16H20N4O5 — CID 119378530

IUPAC3-[4-(3-aminopiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
SMILESNC1CCCN(C(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)C1
InChIInChI=1S/C16H20N4O5/c17-11-3-1-7-18(10-11)15(21)4-2-8-19-13-6-5-12(20(23)24)9-14(13)25-16(19)22/h5-6,9,11H,1-4,7-8,10,17H2
InChIKeyXCMYVICHGRGGDX-UHFFFAOYSA-N
MW348.36 g/mol
LogP1.23
Rot. Bonds5

About 3-[4-(3-aminopiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one

3-[4-(3-aminopiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one (PubChem CID 119378530) has the molecular formula C16H20N4O5 and a molecular weight of 348.36 g/mol. Its IUPAC name is 3-[4-(3-aminopiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[4-(3-aminopiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
PubChem CID119378530
Molecular FormulaC16H20N4O5
Molecular Weight348.36 g/mol
Exact Mass348.14
IUPAC Name3-[4-(3-aminopiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
SMILESNC1CCCN(C(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)C1
InChIInChI=1S/C16H20N4O5/c17-11-3-1-7-18(10-11)15(21)4-2-8-19-13-6-5-12(20(23)24)9-14(13)25-16(19)22/h5-6,9,11H,1-4,7-8,10,17H2
InChIKeyXCMYVICHGRGGDX-UHFFFAOYSA-N
XLogP1.23
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.23
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

3-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 119410474
3-[4-(4-amino-3,3-dimethylpiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 120818587
3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 9204572
3-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 119467230
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 18157167
(3S,4S)-4-methyl-1-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 122112520
3-[4-(4-benzoylpiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 41309601
3-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one;hydrochloride
CID 119467229
N-(4-aminocyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119475770
3-[4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 39566728
3-[4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 46669649
N'-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]cyclopropanecarbohydrazide
CID 102604014

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-aminopiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one?
The IUPAC name of 3-[4-(3-aminopiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one (CID 119378530) is 3-[4-(3-aminopiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[4-(3-aminopiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[4-(3-aminopiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one is NC1CCCN(C(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)C1.
What is the InChIKey of 3-[4-(3-aminopiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one?
The InChIKey is XCMYVICHGRGGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5/c17-11-3-1-7-18(10-11)15(21)4-2-8-19-13-6-5-12(20(23)24)9-14(13)25-16(19)22/h5-6,9,11H,1-4,7-8,10,17H2.
What are the key properties of 3-[4-(3-aminopiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one?
3-[4-(3-aminopiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one has a molecular weight of 348.36 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-aminopiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one is sourced from PubChem (CID 119378530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).