(3-hydroxy-4-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone

C14H21N3O4 — CID 102958849

IUPAC(3-hydroxy-4-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone
SMILESCC1CCN(C(=O)c2cc([N+](=O)[O-])cn2C(C)C)CC1O
InChIInChI=1S/C14H21N3O4/c1-9(2)16-7-11(17(20)21)6-12(16)14(19)15-5-4-10(3)13(18)8-15/h6-7,9-10,13,18H,4-5,8H2,1-3H3
InChIKeyJSNFJQGWNWWTPF-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.82
Rot. Bonds3

About (3-hydroxy-4-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone

(3-hydroxy-4-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone (PubChem CID 102958849) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is (3-hydroxy-4-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name(3-hydroxy-4-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone
PubChem CID102958849
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name(3-hydroxy-4-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone
SMILESCC1CCN(C(=O)c2cc([N+](=O)[O-])cn2C(C)C)CC1O
InChIInChI=1S/C14H21N3O4/c1-9(2)16-7-11(17(20)21)6-12(16)14(19)15-5-4-10(3)13(18)8-15/h6-7,9-10,13,18H,4-5,8H2,1-3H3
InChIKeyJSNFJQGWNWWTPF-UHFFFAOYSA-N
XLogP1.82
TPSA88.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.82
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'}

Analyze (3-hydroxy-4-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-amino-3-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone
CID 79873694
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone
CID 63263634
(4-hydroxy-3-methylpiperidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 114680315
(2-hydrazinyl-5-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102971070
(1-cyclopropyl-4-nitropyrrol-2-yl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115966105
(1-ethyl-4-nitropyrrol-2-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 43639715
(3-bromopyrrolidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 80677707
(4-amino-3-methylpiperidin-1-yl)-(4-chloro-1-propan-2-ylpyrrol-2-yl)methanone
CID 79868416
(5-chloro-2-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900209
(3-chloro-4-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900747
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-1-propan-2-ylpyrrol-2-yl)methanone
CID 43644139
(E)-1-(3-hydroxy-4-methylpiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 103900422

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-4-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone?
The IUPAC name of (3-hydroxy-4-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone (CID 102958849) is (3-hydroxy-4-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone.
What is the SMILES notation for (3-hydroxy-4-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone?
The canonical SMILES for (3-hydroxy-4-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone is CC1CCN(C(=O)c2cc([N+](=O)[O-])cn2C(C)C)CC1O.
What is the InChIKey of (3-hydroxy-4-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone?
The InChIKey is JSNFJQGWNWWTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-9(2)16-7-11(17(20)21)6-12(16)14(19)15-5-4-10(3)13(18)8-15/h6-7,9-10,13,18H,4-5,8H2,1-3H3.
What are the key properties of (3-hydroxy-4-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone?
(3-hydroxy-4-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone has a molecular weight of 295.34 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone is sourced from PubChem (CID 102958849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).