(3-hydroxy-3-methylpyrrolidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone

C13H16N2O5 — CID 103357512

IUPAC(3-hydroxy-3-methylpyrrolidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)N1CCC(C)(O)C1
InChIInChI=1S/C13H16N2O5/c1-13(17)5-6-14(8-13)12(16)10-4-3-9(15(18)19)7-11(10)20-2/h3-4,7,17H,5-6,8H2,1-2H3
InChIKeyXIHLPJAWQNPHPX-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.20
Rot. Bonds3

About (3-hydroxy-3-methylpyrrolidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone

(3-hydroxy-3-methylpyrrolidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone (PubChem CID 103357512) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is (3-hydroxy-3-methylpyrrolidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-hydroxy-3-methylpyrrolidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone
PubChem CID103357512
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name(3-hydroxy-3-methylpyrrolidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)N1CCC(C)(O)C1
InChIInChI=1S/C13H16N2O5/c1-13(17)5-6-14(8-13)12(16)10-4-3-9(15(18)19)7-11(10)20-2/h3-4,7,17H,5-6,8H2,1-2H3
InChIKeyXIHLPJAWQNPHPX-UHFFFAOYSA-N
XLogP1.20
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 80701880
(2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone
CID 68540547
(2-fluoro-4-nitrophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115874836
4-hydroxy-1-(2-methoxy-5-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119250934
(4-hydroxy-3-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone
CID 114680210
(2,3-dichloro-5-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 107189653
(3-bromo-4-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone
CID 102962370
[3-(chloromethyl)pyrrolidin-1-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784734
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784767
(5-fluoro-2-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103745577
2-methoxy-4-nitrobenzoate
CID 6995516
(2-amino-4-methoxyphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103355975

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-methylpyrrolidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone?
The IUPAC name of (3-hydroxy-3-methylpyrrolidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone (CID 103357512) is (3-hydroxy-3-methylpyrrolidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone.
What is the SMILES notation for (3-hydroxy-3-methylpyrrolidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone?
The canonical SMILES for (3-hydroxy-3-methylpyrrolidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone is COc1cc([N+](=O)[O-])ccc1C(=O)N1CCC(C)(O)C1.
What is the InChIKey of (3-hydroxy-3-methylpyrrolidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone?
The InChIKey is XIHLPJAWQNPHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-13(17)5-6-14(8-13)12(16)10-4-3-9(15(18)19)7-11(10)20-2/h3-4,7,17H,5-6,8H2,1-2H3.
What are the key properties of (3-hydroxy-3-methylpyrrolidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone?
(3-hydroxy-3-methylpyrrolidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone has a molecular weight of 280.28 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-methylpyrrolidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone is sourced from PubChem (CID 103357512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).