[(2R)-oxolan-2-yl]methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate

C18H24N2O5 — CID 124838931

IUPAC[(2R)-oxolan-2-yl]methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
SMILESC[C@@H]1CCCN(c2ccc(C(=O)OC[C@H]3CCCO3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C18H24N2O5/c1-13-4-2-8-19(11-13)16-7-6-14(10-17(16)20(22)23)18(21)25-12-15-5-3-9-24-15/h6-7,10,13,15H,2-5,8-9,11-12H2,1H3/t13-,15-/m1/s1
InChIKeyPWKGYMOFCJXUKO-UKRRQHHQSA-N
MW348.40 g/mol
LogP3.17
Rot. Bonds5

About [(2R)-oxolan-2-yl]methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate

[(2R)-oxolan-2-yl]methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate (PubChem CID 124838931) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is [(2R)-oxolan-2-yl]methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-oxolan-2-yl]methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
PubChem CID124838931
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name[(2R)-oxolan-2-yl]methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
SMILESC[C@@H]1CCCN(c2ccc(C(=O)OC[C@H]3CCCO3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C18H24N2O5/c1-13-4-2-8-19(11-13)16-7-6-14(10-17(16)20(22)23)18(21)25-12-15-5-3-9-24-15/h6-7,10,13,15H,2-5,8-9,11-12H2,1H3/t13-,15-/m1/s1
InChIKeyPWKGYMOFCJXUKO-UKRRQHHQSA-N
XLogP3.17
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 8854679
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 51671763
(5-methyl-1,2-oxazol-3-yl)methyl 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7593740
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23876142
(2-oxo-2-piperidin-1-ylethyl) 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376617
(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
3-cyanopropyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 43016206
[2-(1-adamantyl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 3281012
oxolan-2-ylmethyl 4-amino-3-nitrobenzoate
CID 42915193
2-(4-chlorophenoxy)ethyl 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7753803

Frequently Asked Questions

What is the IUPAC name of [(2R)-oxolan-2-yl]methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The IUPAC name of [(2R)-oxolan-2-yl]methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate (CID 124838931) is [(2R)-oxolan-2-yl]methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate.
What is the SMILES notation for [(2R)-oxolan-2-yl]methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The canonical SMILES for [(2R)-oxolan-2-yl]methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate is C[C@@H]1CCCN(c2ccc(C(=O)OC[C@H]3CCCO3)cc2[N+](=O)[O-])C1.
What is the InChIKey of [(2R)-oxolan-2-yl]methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The InChIKey is PWKGYMOFCJXUKO-UKRRQHHQSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-13-4-2-8-19(11-13)16-7-6-14(10-17(16)20(22)23)18(21)25-12-15-5-3-9-24-15/h6-7,10,13,15H,2-5,8-9,11-12H2,1H3/t13-,15-/m1/s1.
What are the key properties of [(2R)-oxolan-2-yl]methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
[(2R)-oxolan-2-yl]methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate has a molecular weight of 348.40 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-oxolan-2-yl]methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate is sourced from PubChem (CID 124838931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).