[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methanone;hydrochloride

C15H20ClF2N3O5 — CID 120809292

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methanone;hydrochloride
SMILESCOc1cc(C(=O)N2CCC(C)(CN)C2)c([N+](=O)[O-])cc1OC(F)F.Cl
InChIInChI=1S/C15H19F2N3O5.ClH/c1-15(7-18)3-4-19(8-15)13(21)9-5-11(24-2)12(25-14(16)17)6-10(9)20(22)23;/h5-6,14H,3-4,7-8,18H2,1-2H3;1H
InChIKeyVGUMVIDRJQAHAH-UHFFFAOYSA-N
MW395.79 g/mol
LogP2.44
Rot. Bonds6

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methanone;hydrochloride

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methanone;hydrochloride (PubChem CID 120809292) has the molecular formula C15H20ClF2N3O5 and a molecular weight of 395.79 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methanone;hydrochloride
PubChem CID120809292
Molecular FormulaC15H20ClF2N3O5
Molecular Weight395.79 g/mol
Exact Mass395.11
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methanone;hydrochloride
SMILESCOc1cc(C(=O)N2CCC(C)(CN)C2)c([N+](=O)[O-])cc1OC(F)F.Cl
InChIInChI=1S/C15H19F2N3O5.ClH/c1-15(7-18)3-4-19(8-15)13(21)9-5-11(24-2)12(25-14(16)17)6-10(9)20(22)23;/h5-6,14H,3-4,7-8,18H2,1-2H3;1H
InChIKeyVGUMVIDRJQAHAH-UHFFFAOYSA-N
XLogP2.44
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.79
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone;hydrochloride
CID 120805838
1-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251853
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-chloro-2-(difluoromethoxy)phenyl]methanone
CID 120803783
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 86862283
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-nitrophenyl)methanone;hydrochloride
CID 120804354
(4-amino-3,3-dimethylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 120820362
1-[4-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 24671530
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4,5-dichloro-2-methoxyphenyl)methanone;hydrochloride
CID 120806234
[(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 119412224
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 38124245
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 120806079
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone;hydrochloride
CID 120804184

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methanone;hydrochloride (CID 120809292) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methanone;hydrochloride is COc1cc(C(=O)N2CCC(C)(CN)C2)c([N+](=O)[O-])cc1OC(F)F.Cl.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methanone;hydrochloride?
The InChIKey is VGUMVIDRJQAHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3O5.ClH/c1-15(7-18)3-4-19(8-15)13(21)9-5-11(24-2)12(25-14(16)17)6-10(9)20(22)23;/h5-6,14H,3-4,7-8,18H2,1-2H3;1H.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methanone;hydrochloride?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methanone;hydrochloride has a molecular weight of 395.79 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methanone;hydrochloride is sourced from PubChem (CID 120809292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).