N-(2-hydroxy-5-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide

C14H19N3O4 — CID 107744568

IUPACN-(2-hydroxy-5-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
SMILESCC(C)C1(C(=O)Nc2cc([N+](=O)[O-])ccc2O)CCNC1
InChIInChI=1S/C14H19N3O4/c1-9(2)14(5-6-15-8-14)13(19)16-11-7-10(17(20)21)3-4-12(11)18/h3-4,7,9,15,18H,5-6,8H2,1-2H3,(H,16,19)
InChIKeyREIBAXKLMDQUCS-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.87
Rot. Bonds4

About N-(2-hydroxy-5-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide

N-(2-hydroxy-5-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide (PubChem CID 107744568) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is N-(2-hydroxy-5-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-5-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
PubChem CID107744568
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC NameN-(2-hydroxy-5-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
SMILESCC(C)C1(C(=O)Nc2cc([N+](=O)[O-])ccc2O)CCNC1
InChIInChI=1S/C14H19N3O4/c1-9(2)14(5-6-15-8-14)13(19)16-11-7-10(17(20)21)3-4-12(11)18/h3-4,7,9,15,18H,5-6,8H2,1-2H3,(H,16,19)
InChIKeyREIBAXKLMDQUCS-UHFFFAOYSA-N
XLogP1.87
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxyphenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106980755
N-(5-methyl-2-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106981171
2-bromo-N-(2-hydroxy-5-nitrophenyl)-3-methylbutanamide
CID 52988833
1-(aminomethyl)-N-(2-hydroxy-5-nitrophenyl)cyclohexane-1-carboxamide
CID 107744548
3-propan-2-yl-N-(2-sulfamoylphenyl)pyrrolidine-3-carboxamide
CID 106980254
N-(2-chloro-4-methylphenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106979641
N-(4-acetamidophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106979608
N-(2-hydroxy-5-nitrophenyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 5069648
4-methyl-3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 106979941
N-[2-(dimethylamino)phenyl]-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106979918
1-(2-hydroxy-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 7041338
4-bromo-2-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 106980315

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-5-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of N-(2-hydroxy-5-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide (CID 107744568) is N-(2-hydroxy-5-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-(2-hydroxy-5-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for N-(2-hydroxy-5-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide is CC(C)C1(C(=O)Nc2cc([N+](=O)[O-])ccc2O)CCNC1.
What is the InChIKey of N-(2-hydroxy-5-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide?
The InChIKey is REIBAXKLMDQUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-9(2)14(5-6-15-8-14)13(19)16-11-7-10(17(20)21)3-4-12(11)18/h3-4,7,9,15,18H,5-6,8H2,1-2H3,(H,16,19).
What are the key properties of N-(2-hydroxy-5-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide?
N-(2-hydroxy-5-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide has a molecular weight of 293.32 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-5-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 107744568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).