[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate

C16H19ClN2O5 — CID 2504806

IUPAC[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate
SMILESC[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C16H19ClN2O5/c1-10-5-11(2)8-18(7-10)15(20)9-24-16(21)13-4-3-12(17)6-14(13)19(22)23/h3-4,6,10-11H,5,7-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyMUFVWBMRKZLFAH-QWRGUYRKSA-N
MW354.79 g/mol
LogP2.91
Rot. Bonds4

About [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate

[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate (PubChem CID 2504806) has the molecular formula C16H19ClN2O5 and a molecular weight of 354.79 g/mol. Its IUPAC name is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate
PubChem CID2504806
Molecular FormulaC16H19ClN2O5
Molecular Weight354.79 g/mol
Exact Mass354.10
IUPAC Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate
SMILESC[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C16H19ClN2O5/c1-10-5-11(2)8-18(7-10)15(20)9-24-16(21)13-4-3-12(17)6-14(13)19(22)23/h3-4,6,10-11H,5,7-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyMUFVWBMRKZLFAH-QWRGUYRKSA-N
XLogP2.91
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615360
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 7366007
(3-amino-5-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
CID 79992842
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666246
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7261945
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562429
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502975
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378888
[2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 9015617
[2-(cyclopropylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2097880
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 42971500
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780879

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate (CID 2504806) is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The canonical SMILES for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate is C[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2ccc(Cl)cc2[N+](=O)[O-])C1.
What is the InChIKey of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The InChIKey is MUFVWBMRKZLFAH-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H19ClN2O5/c1-10-5-11(2)8-18(7-10)15(20)9-24-16(21)13-4-3-12(17)6-14(13)19(22)23/h3-4,6,10-11H,5,7-9H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate?
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate has a molecular weight of 354.79 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 2504806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).