1-[1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]ethanol

C17H20N2O3S — CID 110022549

IUPAC1-[1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]ethanol
SMILESCC(O)C1CCN(Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)C1
InChIInChI=1S/C17H20N2O3S/c1-12(20)13-8-9-18(10-13)11-14-6-7-17(23-14)15-4-2-3-5-16(15)19(21)22/h2-7,12-13,20H,8-11H2,1H3
InChIKeyOCUXWHABLIVFPY-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.53
Rot. Bonds5

About 1-[1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]ethanol

1-[1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]ethanol (PubChem CID 110022549) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 1-[1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name1-[1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]ethanol
PubChem CID110022549
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name1-[1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]ethanol
SMILESCC(O)C1CCN(Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)C1
InChIInChI=1S/C17H20N2O3S/c1-12(20)13-8-9-18(10-13)11-14-6-7-17(23-14)15-4-2-3-5-16(15)19(21)22/h2-7,12-13,20H,8-11H2,1H3
InChIKeyOCUXWHABLIVFPY-UHFFFAOYSA-N
XLogP3.53
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.53
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

1-[1-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]ethanol
CID 110022563
1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 122046714
3,3-dimethyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidin-4-amine;hydrochloride
CID 120782272
(2R)-2-amino-1-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119856097
5-methyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid
CID 122125407
3-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid
CID 119134740
N-butan-2-yl-2-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]propanamide
CID 119108376
1-morpholin-4-yl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]propan-2-amine
CID 119108046
2-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]-2,8-diazaspiro[4.5]decane
CID 120907511
1-[1-[[2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]pyrrolidin-3-yl]ethanol
CID 110019767
(1R)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanol
CID 96766487
1-[1-[(2-fluoro-6-nitrophenyl)methyl]piperidin-4-yl]ethanol
CID 111114038

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]ethanol?
The IUPAC name of 1-[1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]ethanol (CID 110022549) is 1-[1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 1-[1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]ethanol?
The canonical SMILES for 1-[1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]ethanol is CC(O)C1CCN(Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)C1.
What is the InChIKey of 1-[1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]ethanol?
The InChIKey is OCUXWHABLIVFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-12(20)13-8-9-18(10-13)11-14-6-7-17(23-14)15-4-2-3-5-16(15)19(21)22/h2-7,12-13,20H,8-11H2,1H3.
What are the key properties of 1-[1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]ethanol?
1-[1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]ethanol has a molecular weight of 332.43 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 110022549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).