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

C15H18N4O5 — CID 119410474

IUPAC3-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
SMILESN[C@@H]1CCN(C(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)C1
InChIInChI=1S/C15H18N4O5/c16-10-5-7-17(9-10)14(20)2-1-6-18-12-4-3-11(19(22)23)8-13(12)24-15(18)21/h3-4,8,10H,1-2,5-7,9,16H2/t10-/m1/s1
InChIKeyRLXJYFHYZFNGID-SNVBAGLBSA-N
MW334.33 g/mol
LogP0.84
Rot. Bonds5

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

3-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one (PubChem CID 119410474) has the molecular formula C15H18N4O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is 3-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
PubChem CID119410474
Molecular FormulaC15H18N4O5
Molecular Weight334.33 g/mol
Exact Mass334.13
IUPAC Name3-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
SMILESN[C@@H]1CCN(C(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)C1
InChIInChI=1S/C15H18N4O5/c16-10-5-7-17(9-10)14(20)2-1-6-18-12-4-3-11(19(22)23)8-13(12)24-15(18)21/h3-4,8,10H,1-2,5-7,9,16H2/t10-/m1/s1
InChIKeyRLXJYFHYZFNGID-SNVBAGLBSA-N
XLogP0.84
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 50.84
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-(3-aminopiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 119378530
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-(4-benzoylpiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 41309601
(3S,4S)-4-methyl-1-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 122112520
N-(4-aminocyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119475770
3-[4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 46669649
3-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 119467230
4-fluoro-N-[1-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]piperidin-4-yl]benzamide
CID 32509991
3-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one;hydrochloride
CID 119467229
3-[4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 39566728
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-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one?
The IUPAC name of 3-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one (CID 119410474) is 3-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one is N[C@@H]1CCN(C(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)C1.
What is the InChIKey of 3-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one?
The InChIKey is RLXJYFHYZFNGID-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H18N4O5/c16-10-5-7-17(9-10)14(20)2-1-6-18-12-4-3-11(19(22)23)8-13(12)24-15(18)21/h3-4,8,10H,1-2,5-7,9,16H2/t10-/m1/s1.
What are the key properties of 3-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one?
3-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one has a molecular weight of 334.33 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one is sourced from PubChem (CID 119410474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).