4-hydroxy-N-[4-(4-nitrophenyl)butyl]pyrrolidine-2-carboxamide;hydrochloride

C15H22ClN3O4 — CID 119778305

IUPAC4-hydroxy-N-[4-(4-nitrophenyl)butyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCCCc1ccc([N+](=O)[O-])cc1)C1CC(O)CN1
InChIInChI=1S/C15H21N3O4.ClH/c19-13-9-14(17-10-13)15(20)16-8-2-1-3-11-4-6-12(7-5-11)18(21)22;/h4-7,13-14,17,19H,1-3,8-10H2,(H,16,20);1H
InChIKeyLOAGUAUILZZASG-UHFFFAOYSA-N
MW343.81 g/mol
LogP1.18
Rot. Bonds7

About 4-hydroxy-N-[4-(4-nitrophenyl)butyl]pyrrolidine-2-carboxamide;hydrochloride

4-hydroxy-N-[4-(4-nitrophenyl)butyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 119778305) has the molecular formula C15H22ClN3O4 and a molecular weight of 343.81 g/mol. Its IUPAC name is 4-hydroxy-N-[4-(4-nitrophenyl)butyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-hydroxy-N-[4-(4-nitrophenyl)butyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID119778305
Molecular FormulaC15H22ClN3O4
Molecular Weight343.81 g/mol
Exact Mass343.13
IUPAC Name4-hydroxy-N-[4-(4-nitrophenyl)butyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCCCc1ccc([N+](=O)[O-])cc1)C1CC(O)CN1
InChIInChI=1S/C15H21N3O4.ClH/c19-13-9-14(17-10-13)15(20)16-8-2-1-3-11-4-6-12(7-5-11)18(21)22;/h4-7,13-14,17,19H,1-3,8-10H2,(H,16,20);1H
InChIKeyLOAGUAUILZZASG-UHFFFAOYSA-N
XLogP1.18
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[3-(4-chlorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxamide
CID 119764695
(2S,4S)-2-methyl-N-[4-(4-nitrophenyl)butyl]piperidine-4-carboxamide;hydrochloride
CID 120631574
(2R,4R)-4-hydroxy-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 93044428
4-[4-(4-nitrophenyl)butylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673532
3-amino-N-[4-(4-nitrophenyl)butyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119778298
N-[2-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119301696
N-[2-(4-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119745885
4-hydroxy-N-octylpyrrolidine-2-carboxamide
CID 113337253
4-hydroxy-N-(4-phenylmethoxybutyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119763509
1-amino-N-[4-(4-nitrophenyl)butyl]cyclopropane-1-carboxamide
CID 119778284
4-hydroxy-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide
CID 119755120
N-[4-(4-nitrophenyl)butyl]-2-pyrrolidin-2-ylacetamide
CID 119778328

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[4-(4-nitrophenyl)butyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of 4-hydroxy-N-[4-(4-nitrophenyl)butyl]pyrrolidine-2-carboxamide;hydrochloride (CID 119778305) is 4-hydroxy-N-[4-(4-nitrophenyl)butyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for 4-hydroxy-N-[4-(4-nitrophenyl)butyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for 4-hydroxy-N-[4-(4-nitrophenyl)butyl]pyrrolidine-2-carboxamide;hydrochloride is Cl.O=C(NCCCCc1ccc([N+](=O)[O-])cc1)C1CC(O)CN1.
What is the InChIKey of 4-hydroxy-N-[4-(4-nitrophenyl)butyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is LOAGUAUILZZASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4.ClH/c19-13-9-14(17-10-13)15(20)16-8-2-1-3-11-4-6-12(7-5-11)18(21)22;/h4-7,13-14,17,19H,1-3,8-10H2,(H,16,20);1H.
What are the key properties of 4-hydroxy-N-[4-(4-nitrophenyl)butyl]pyrrolidine-2-carboxamide;hydrochloride?
4-hydroxy-N-[4-(4-nitrophenyl)butyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 343.81 g/mol, XLogP of 1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[4-(4-nitrophenyl)butyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 119778305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).