[(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone

C17H25N3O3 — CID 96517727

IUPAC[(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
SMILESCCN(CC)C[C@@H]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2C)C1
InChIInChI=1S/C17H25N3O3/c1-4-18(5-2)11-14-8-9-19(12-14)17(21)16-7-6-15(20(22)23)10-13(16)3/h6-7,10,14H,4-5,8-9,11-12H2,1-3H3/t14-/m0/s1
InChIKeyPGKPVTLGBAHABR-AWEZNQCLSA-N
MW319.40 g/mol
LogP2.71
Rot. Bonds6

About [(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone

[(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone (PubChem CID 96517727) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is [(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
PubChem CID96517727
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name[(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
SMILESCCN(CC)C[C@@H]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2C)C1
InChIInChI=1S/C17H25N3O3/c1-4-18(5-2)11-14-8-9-19(12-14)17(21)16-7-6-15(20(22)23)10-13(16)3/h6-7,10,14H,4-5,8-9,11-12H2,1-3H3/t14-/m0/s1
InChIKeyPGKPVTLGBAHABR-AWEZNQCLSA-N
XLogP2.71
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 80667020
(3-aminopyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone
CID 62067347
(2-bromo-5-nitrophenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 113253892
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784767
(2-chloro-5-nitrophenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 115667738
N-butyl-1-(2-methyl-4-nitrobenzoyl)piperidine-3-carboxamide
CID 60616560
[3-(chloromethyl)pyrrolidin-1-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784734
(2-iodo-4-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119542385
(2-fluoro-3-methyl-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 103297718
(4-amino-3-ethylpiperidin-1-yl)-(2-fluoro-4-nitrophenyl)methanone
CID 81451789
(3-amino-4-methylpyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone
CID 103575990
2-[4-(2-methyl-4-nitrobenzoyl)piperazin-1-yl]acetonitrile
CID 63336634

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone?
The IUPAC name of [(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone (CID 96517727) is [(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone.
What is the SMILES notation for [(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone?
The canonical SMILES for [(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone is CCN(CC)C[C@@H]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2C)C1.
What is the InChIKey of [(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone?
The InChIKey is PGKPVTLGBAHABR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-4-18(5-2)11-14-8-9-19(12-14)17(21)16-7-6-15(20(22)23)10-13(16)3/h6-7,10,14H,4-5,8-9,11-12H2,1-3H3/t14-/m0/s1.
What are the key properties of [(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone?
[(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone has a molecular weight of 319.40 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone is sourced from PubChem (CID 96517727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).