[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone

C14H22N4O3 — CID 63263634

IUPAC[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone
SMILESCNCC1CCN(C(=O)c2cc([N+](=O)[O-])cn2C(C)C)C1
InChIInChI=1S/C14H22N4O3/c1-10(2)17-9-12(18(20)21)6-13(17)14(19)16-5-4-11(8-16)7-15-3/h6,9-11,15H,4-5,7-8H2,1-3H3
InChIKeyDCEDQRQLXHMARG-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.66
Rot. Bonds5

About [3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone

[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone (PubChem CID 63263634) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is [3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone
PubChem CID63263634
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone
SMILESCNCC1CCN(C(=O)c2cc([N+](=O)[O-])cn2C(C)C)C1
InChIInChI=1S/C14H22N4O3/c1-10(2)17-9-12(18(20)21)6-13(17)14(19)16-5-4-11(8-16)7-15-3/h6,9-11,15H,4-5,7-8H2,1-3H3
InChIKeyDCEDQRQLXHMARG-UHFFFAOYSA-N
XLogP1.66
TPSA80.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.66
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

(4-chloro-1-propan-2-ylpyrrol-2-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63263597
(3-hydroxy-4-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone
CID 102958849
(4-amino-3-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone
CID 79873694
(2-iodo-4-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119542385
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone;hydrochloride
CID 119538348
(2-fluoro-3-methyl-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 103297718
(2-methoxy-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119542171
[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride
CID 119541104
(5-fluoro-3-methyl-2-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541968
(1-ethyl-4-nitropyrrol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 115300193
[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone
CID 119539126
4-nitro-1-propan-2-yl-N-(pyrrolidin-3-ylmethyl)pyrrole-2-carboxamide
CID 80564905

Frequently Asked Questions

What is the IUPAC name of [3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone?
The IUPAC name of [3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone (CID 63263634) is [3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone.
What is the SMILES notation for [3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone?
The canonical SMILES for [3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone is CNCC1CCN(C(=O)c2cc([N+](=O)[O-])cn2C(C)C)C1.
What is the InChIKey of [3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone?
The InChIKey is DCEDQRQLXHMARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-10(2)17-9-12(18(20)21)6-13(17)14(19)16-5-4-11(8-16)7-15-3/h6,9-11,15H,4-5,7-8H2,1-3H3.
What are the key properties of [3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone?
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone has a molecular weight of 294.36 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone is sourced from PubChem (CID 63263634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).