(4-amino-3-nitrophenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone

C19H21N3O4 — CID 119138273

IUPAC(4-amino-3-nitrophenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone
SMILESNc1ccc(C(=O)N2CCC(COCc3ccccc3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O4/c20-17-7-6-16(10-18(17)22(24)25)19(23)21-9-8-15(11-21)13-26-12-14-4-2-1-3-5-14/h1-7,10,15H,8-9,11-13,20H2
InChIKeyCLYXDRIKANYUHL-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.86
Rot. Bonds6

About (4-amino-3-nitrophenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone

(4-amino-3-nitrophenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 119138273) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is (4-amino-3-nitrophenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-amino-3-nitrophenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID119138273
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name(4-amino-3-nitrophenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone
SMILESNc1ccc(C(=O)N2CCC(COCc3ccccc3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O4/c20-17-7-6-16(10-18(17)22(24)25)19(23)21-9-8-15(11-21)13-26-12-14-4-2-1-3-5-14/h1-7,10,15H,8-9,11-13,20H2
InChIKeyCLYXDRIKANYUHL-UHFFFAOYSA-N
XLogP2.86
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

(5-hydroxy-2-nitrophenyl)-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone
CID 99801887
(3-chloro-4-hydroxyphenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone
CID 122149684
3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide
CID 130818239
methyl (3S)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxylate
CID 119109507
(4-fluoro-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64570122
(4-hydrazinyl-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64581775
(3,4-dimethoxyphenyl)-[3-(phenylmethoxymethyl)piperidin-1-yl]methanone
CID 90505153
[3-(aminomethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 62062492
(4-amino-3-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106673724
(4-amino-3-nitrophenyl)-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 125145767
(5-amino-2-methylphenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 120636524
4-[3-oxo-3-[(3S)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid
CID 124702768

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-nitrophenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-amino-3-nitrophenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone (CID 119138273) is (4-amino-3-nitrophenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-amino-3-nitrophenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-amino-3-nitrophenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone is Nc1ccc(C(=O)N2CCC(COCc3ccccc3)C2)cc1[N+](=O)[O-].
What is the InChIKey of (4-amino-3-nitrophenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is CLYXDRIKANYUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c20-17-7-6-16(10-18(17)22(24)25)19(23)21-9-8-15(11-21)13-26-12-14-4-2-1-3-5-14/h1-7,10,15H,8-9,11-13,20H2.
What are the key properties of (4-amino-3-nitrophenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone?
(4-amino-3-nitrophenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 355.39 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-nitrophenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 119138273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).