3-cyanopropyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate

C17H21N3O4 — CID 43016206

IUPAC3-cyanopropyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
SMILESCC1CCCN(c2ccc(C(=O)OCCCC#N)cc2[N+](=O)[O-])C1
InChIInChI=1S/C17H21N3O4/c1-13-5-4-9-19(12-13)15-7-6-14(11-16(15)20(22)23)17(21)24-10-3-2-8-18/h6-7,11,13H,2-5,9-10,12H2,1H3
InChIKeyBFEGCJREIROUOT-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.29
Rot. Bonds6

About 3-cyanopropyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate

3-cyanopropyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate (PubChem CID 43016206) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-cyanopropyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Name3-cyanopropyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
PubChem CID43016206
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name3-cyanopropyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
SMILESCC1CCCN(c2ccc(C(=O)OCCCC#N)cc2[N+](=O)[O-])C1
InChIInChI=1S/C17H21N3O4/c1-13-5-4-9-19(12-13)15-7-6-14(11-16(15)20(22)23)17(21)24-10-3-2-8-18/h6-7,11,13H,2-5,9-10,12H2,1H3
InChIKeyBFEGCJREIROUOT-UHFFFAOYSA-N
XLogP3.29
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

[(3S)-3-cyano-4-imino-2-oxopentyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7753820
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 41124307
2-(4-chlorophenoxy)ethyl 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7753803
(2-oxo-2-piperidin-1-ylethyl) 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376617
[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 9483769
(2,5-dimethylphenyl)methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7753867
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
[2-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7998698
[(2R)-oxolan-2-yl]methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 124838931
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23876142
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 42976012
[2-(3-methylbutylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376574

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate?
The IUPAC name of 3-cyanopropyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate (CID 43016206) is 3-cyanopropyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate.
What is the SMILES notation for 3-cyanopropyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate?
The canonical SMILES for 3-cyanopropyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate is CC1CCCN(c2ccc(C(=O)OCCCC#N)cc2[N+](=O)[O-])C1.
What is the InChIKey of 3-cyanopropyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate?
The InChIKey is BFEGCJREIROUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-13-5-4-9-19(12-13)15-7-6-14(11-16(15)20(22)23)17(21)24-10-3-2-8-18/h6-7,11,13H,2-5,9-10,12H2,1H3.
What are the key properties of 3-cyanopropyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate?
3-cyanopropyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate has a molecular weight of 331.37 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 43016206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).