[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate

C18H24N2O7 — CID 2615360

IUPAC[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCC(=O)N2C[C@H](C)C[C@@H](C)C2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H24N2O7/c1-11-5-12(2)9-19(8-11)17(21)10-27-18(22)13-6-15(25-3)16(26-4)7-14(13)20(23)24/h6-7,11-12H,5,8-10H2,1-4H3/t11-,12-/m1/s1
InChIKeyRLXBLEBUIPMYRC-VXGBXAGGSA-N
MW380.40 g/mol
LogP2.27
Rot. Bonds6

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

[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate (PubChem CID 2615360) has the molecular formula C18H24N2O7 and a molecular weight of 380.40 g/mol. Its IUPAC name is [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
PubChem CID2615360
Molecular FormulaC18H24N2O7
Molecular Weight380.40 g/mol
Exact Mass380.16
IUPAC Name[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCC(=O)N2C[C@H](C)C[C@@H](C)C2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H24N2O7/c1-11-5-12(2)9-19(8-11)17(21)10-27-18(22)13-6-15(25-3)16(26-4)7-14(13)20(23)24/h6-7,11-12H,5,8-10H2,1-4H3/t11-,12-/m1/s1
InChIKeyRLXBLEBUIPMYRC-VXGBXAGGSA-N
XLogP2.27
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.27
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

[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666246
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124779
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 8847804
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562429
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2504806
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 7043380
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 2592108
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2522249
[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] 2,6-dimethoxybenzoate
CID 2515943
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515940
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566537

Frequently Asked Questions

What is the IUPAC name of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The IUPAC name of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate (CID 2615360) is [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate.
What is the SMILES notation for [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The canonical SMILES for [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate is COc1cc(C(=O)OCC(=O)N2C[C@H](C)C[C@@H](C)C2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The InChIKey is RLXBLEBUIPMYRC-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H24N2O7/c1-11-5-12(2)9-19(8-11)17(21)10-27-18(22)13-6-15(25-3)16(26-4)7-14(13)20(23)24/h6-7,11-12H,5,8-10H2,1-4H3/t11-,12-/m1/s1.
What are the key properties of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate has a molecular weight of 380.40 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate is sourced from PubChem (CID 2615360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).