[3-(aminomethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone

C13H17N3O4 — CID 62062492

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(CN)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-20-12-3-2-10(6-11(12)16(18)19)13(17)15-5-4-9(7-14)8-15/h2-3,6,9H,4-5,7-8,14H2,1H3
InChIKeyCINRQUDEFLDUID-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.02
Rot. Bonds4

About [3-(aminomethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone

[3-(aminomethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone (PubChem CID 62062492) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
PubChem CID62062492
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(CN)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-20-12-3-2-10(6-11(12)16(18)19)13(17)15-5-4-9(7-14)8-15/h2-3,6,9H,4-5,7-8,14H2,1H3
InChIKeyCINRQUDEFLDUID-UHFFFAOYSA-N
XLogP1.02
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.02
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

(3-aminopyrrolidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone;hydrochloride
CID 119482996
[3-(2-bromoethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 114801411
[3-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 115736876
[3-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 80658630
(4-methoxy-3-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413913
[3-(aminomethyl)pyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 81284200
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 717990
[4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 119663992
[(3R)-3-aminopiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 102978473
(4-methoxy-3-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427141
[4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 104784729
(4-methoxy-3-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone
CID 95354055

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone (CID 62062492) is [3-(aminomethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone is COc1ccc(C(=O)N2CCC(CN)C2)cc1[N+](=O)[O-].
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone?
The InChIKey is CINRQUDEFLDUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-20-12-3-2-10(6-11(12)16(18)19)13(17)15-5-4-9(7-14)8-15/h2-3,6,9H,4-5,7-8,14H2,1H3.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone?
[3-(aminomethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone has a molecular weight of 279.30 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone is sourced from PubChem (CID 62062492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).