N-(3-fluorobut-3-enyl)-2-imino-5-(2-methylphenyl)pyrrolidine-1-carboxamide

C16H20FN3O — CID 170593003

IUPACN-(3-fluorobut-3-enyl)-2-imino-5-(2-methylphenyl)pyrrolidine-1-carboxamide
SMILES[H]/N=C1\CCC(c2ccccc2C)N1C(=O)NCCC(=C)F
InChIInChI=1S/C16H20FN3O/c1-11-5-3-4-6-13(11)14-7-8-15(18)20(14)16(21)19-10-9-12(2)17/h3-6,14,18H,2,7-10H2,1H3,(H,19,21)/b18-15+
InChIKeyLWWIGTZUEWNSPN-OBGWFSINSA-N
MW289.35 g/mol
LogP3.69
Rot. Bonds4

About N-(3-fluorobut-3-enyl)-2-imino-5-(2-methylphenyl)pyrrolidine-1-carboxamide

N-(3-fluorobut-3-enyl)-2-imino-5-(2-methylphenyl)pyrrolidine-1-carboxamide (PubChem CID 170593003) has the molecular formula C16H20FN3O and a molecular weight of 289.35 g/mol. Its IUPAC name is N-(3-fluorobut-3-enyl)-2-imino-5-(2-methylphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(3-fluorobut-3-enyl)-2-imino-5-(2-methylphenyl)pyrrolidine-1-carboxamide
PubChem CID170593003
Molecular FormulaC16H20FN3O
Molecular Weight289.35 g/mol
Exact Mass289.16
IUPAC NameN-(3-fluorobut-3-enyl)-2-imino-5-(2-methylphenyl)pyrrolidine-1-carboxamide
SMILES[H]/N=C1\CCC(c2ccccc2C)N1C(=O)NCCC(=C)F
InChIInChI=1S/C16H20FN3O/c1-11-5-3-4-6-13(11)14-7-8-15(18)20(14)16(21)19-10-9-12(2)17/h3-6,14,18H,2,7-10H2,1H3,(H,19,21)/b18-15+
InChIKeyLWWIGTZUEWNSPN-OBGWFSINSA-N
XLogP3.69
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluorophenyl)-5-iminopyrrolidine-1-carboxamide
CID 177027164
4-tert-butyl-N-[3-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]benzamide
CID 55888906
(2S)-2-(2-methylphenyl)-N-phenylpyrrolidine-1-carboxamide
CID 51856075
4-[(2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)amino]butanoic acid
CID 61183225
2-(cyclopropylmethylamino)-1-[2-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 60947838
2-(aminomethyl)-2-ethyl-1-[2-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one
CID 115432155
2-(2-methylphenyl)-4-oxo-N-(3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-3-carboxamide
CID 71593964
(2S)-2-(2-methylphenyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51855883
5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138504557
2-(2-methylphenyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]pyrrolidine-1-carboxamide
CID 55922732
2-(cyclopropylamino)-1-[2-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 54872354
(2R)-2-(2-methylphenyl)-N-phenylmethoxypyrrolidine-1-carboxamide
CID 94867549

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorobut-3-enyl)-2-imino-5-(2-methylphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-(3-fluorobut-3-enyl)-2-imino-5-(2-methylphenyl)pyrrolidine-1-carboxamide (CID 170593003) is N-(3-fluorobut-3-enyl)-2-imino-5-(2-methylphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-(3-fluorobut-3-enyl)-2-imino-5-(2-methylphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-(3-fluorobut-3-enyl)-2-imino-5-(2-methylphenyl)pyrrolidine-1-carboxamide is [H]/N=C1\CCC(c2ccccc2C)N1C(=O)NCCC(=C)F.
What is the InChIKey of N-(3-fluorobut-3-enyl)-2-imino-5-(2-methylphenyl)pyrrolidine-1-carboxamide?
The InChIKey is LWWIGTZUEWNSPN-OBGWFSINSA-N. The full InChI is InChI=1S/C16H20FN3O/c1-11-5-3-4-6-13(11)14-7-8-15(18)20(14)16(21)19-10-9-12(2)17/h3-6,14,18H,2,7-10H2,1H3,(H,19,21)/b18-15+.
What are the key properties of N-(3-fluorobut-3-enyl)-2-imino-5-(2-methylphenyl)pyrrolidine-1-carboxamide?
N-(3-fluorobut-3-enyl)-2-imino-5-(2-methylphenyl)pyrrolidine-1-carboxamide has a molecular weight of 289.35 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorobut-3-enyl)-2-imino-5-(2-methylphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 170593003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).