(3S)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-3-carboxylic acid

C16H20N2O7 — CID 119113717

IUPAC(3S)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-3-carboxylic acid
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)N2CCC[C@H](C(=O)O)C2)cc1OC
InChIInChI=1S/C16H20N2O7/c1-3-25-14-8-12(18(22)23)11(7-13(14)24-2)15(19)17-6-4-5-10(9-17)16(20)21/h7-8,10H,3-6,9H2,1-2H3,(H,20,21)/t10-/m0/s1
InChIKeyHGTMPQAIMPBLJP-JTQLQIEISA-N
MW352.34 g/mol
LogP1.94
Rot. Bonds6

About (3S)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-3-carboxylic acid

(3S)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-3-carboxylic acid (PubChem CID 119113717) has the molecular formula C16H20N2O7 and a molecular weight of 352.34 g/mol. Its IUPAC name is (3S)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-3-carboxylic acid
PubChem CID119113717
Molecular FormulaC16H20N2O7
Molecular Weight352.34 g/mol
Exact Mass352.13
IUPAC Name(3S)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-3-carboxylic acid
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)N2CCC[C@H](C(=O)O)C2)cc1OC
InChIInChI=1S/C16H20N2O7/c1-3-25-14-8-12(18(22)23)11(7-13(14)24-2)15(19)17-6-4-5-10(9-17)16(20)21/h7-8,10H,3-6,9H2,1-2H3,(H,20,21)/t10-/m0/s1
InChIKeyHGTMPQAIMPBLJP-JTQLQIEISA-N
XLogP1.94
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 51.94
H-Bond Donors ≤ 51
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

[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 9489998
(3S)-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)piperidine-3-carboxylic acid
CID 119173879
1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide
CID 32978677
(3R)-1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide
CID 34326003
(5-ethoxy-4-methoxy-2-nitrophenyl)-(4-phenylpiperidin-1-yl)methanone
CID 24660158
(3S)-1-(2,4,5-trimethoxybenzoyl)piperidine-3-carboxylic acid
CID 119113499
1-(3-ethoxy-4-methoxybenzoyl)piperidine-3-carboxylic acid
CID 45429428
3-cyclohexyl-1-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 55915296
(4-ethoxy-5-methoxy-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543922
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 25494007
azepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone
CID 31610743
[3-(2-aminoethyl)piperidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 120727774

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-3-carboxylic acid (CID 119113717) is (3S)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-3-carboxylic acid is CCOc1cc([N+](=O)[O-])c(C(=O)N2CCC[C@H](C(=O)O)C2)cc1OC.
What is the InChIKey of (3S)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-3-carboxylic acid?
The InChIKey is HGTMPQAIMPBLJP-JTQLQIEISA-N. The full InChI is InChI=1S/C16H20N2O7/c1-3-25-14-8-12(18(22)23)11(7-13(14)24-2)15(19)17-6-4-5-10(9-17)16(20)21/h7-8,10H,3-6,9H2,1-2H3,(H,20,21)/t10-/m0/s1.
What are the key properties of (3S)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-3-carboxylic acid?
(3S)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-3-carboxylic acid has a molecular weight of 352.34 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 119113717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).