[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate

C17H20N2O6 — CID 39964339

IUPAC[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate
SMILESC[C@H]1C[C@@H](OC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)C(=O)O1
InChIInChI=1S/C17H20N2O6/c1-11-10-15(17(21)24-11)25-16(20)12-6-8-18(9-7-12)13-4-2-3-5-14(13)19(22)23/h2-5,11-12,15H,6-10H2,1H3/t11-,15+/m0/s1
InChIKeyIGYOFVRSDKBUOK-XHDPSFHLSA-N
MW348.36 g/mol
LogP2.06
Rot. Bonds4

About [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate

[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate (PubChem CID 39964339) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate
PubChem CID39964339
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate
SMILESC[C@H]1C[C@@H](OC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)C(=O)O1
InChIInChI=1S/C17H20N2O6/c1-11-10-15(17(21)24-11)25-16(20)12-6-8-18(9-7-12)13-4-2-3-5-14(13)19(22)23/h2-5,11-12,15H,6-10H2,1H3/t11-,15+/m0/s1
InChIKeyIGYOFVRSDKBUOK-XHDPSFHLSA-N
XLogP2.06
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 40954386
[1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 27670338
azetidin-1-yl-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 78803930
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835572
[2-(azepan-1-yl)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 46794254
(4-chlorophenyl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 46794243
(3-chlorophenyl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835650
[2-(ethoxycarbonylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835597
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 16613256
(4-cyano-2-methoxyphenyl) 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 26892015
N-[(2R)-3-methylbutan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 40809904
N-(2-methoxyethyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 27659238

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate?
The IUPAC name of [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate (CID 39964339) is [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate.
What is the SMILES notation for [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate?
The canonical SMILES for [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate is C[C@H]1C[C@@H](OC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)C(=O)O1.
What is the InChIKey of [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate?
The InChIKey is IGYOFVRSDKBUOK-XHDPSFHLSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-11-10-15(17(21)24-11)25-16(20)12-6-8-18(9-7-12)13-4-2-3-5-14(13)19(22)23/h2-5,11-12,15H,6-10H2,1H3/t11-,15+/m0/s1.
What are the key properties of [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate?
[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate has a molecular weight of 348.36 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate is sourced from PubChem (CID 39964339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).