ethyl (3S)-1-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate

C18H25N3O5 — CID 8547154

IUPACethyl (3S)-1-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)C1
InChIInChI=1S/C18H25N3O5/c1-4-26-18(23)14-6-5-9-20(10-14)11-16(22)19-17-13(3)12(2)7-8-15(17)21(24)25/h7-8,14H,4-6,9-11H2,1-3H3,(H,19,22)/t14-/m0/s1
InChIKeyPOFOOHDSEBRDFM-AWEZNQCLSA-N
MW363.41 g/mol
LogP2.43
Rot. Bonds6

About ethyl (3S)-1-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate (PubChem CID 8547154) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is ethyl (3S)-1-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate
PubChem CID8547154
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Nameethyl (3S)-1-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)C1
InChIInChI=1S/C18H25N3O5/c1-4-26-18(23)14-6-5-9-20(10-14)11-16(22)19-17-13(3)12(2)7-8-15(17)21(24)25/h7-8,14H,4-6,9-11H2,1-3H3,(H,19,22)/t14-/m0/s1
InChIKeyPOFOOHDSEBRDFM-AWEZNQCLSA-N
XLogP2.43
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.43
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

2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 11932403
ethyl 4-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 8543800
ethyl (3R)-1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 7858903
ethyl (3R)-1-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533050
ethyl (3S)-1-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8532970
ethyl (3S)-1-[2-(4-acetylanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533005
ethyl 1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 16554662
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 11931486
ethyl 1-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]piperidine-3-carboxylate
CID 51223560
ethyl (3S)-1-[(2-nitrophenyl)methyl]piperidine-3-carboxylate
CID 81339233
ethyl 1-[2-(2-chloroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 51170832
ethyl (3R)-1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533163

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate (CID 8547154) is ethyl (3S)-1-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(CC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)C1.
What is the InChIKey of ethyl (3S)-1-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate?
The InChIKey is POFOOHDSEBRDFM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-4-26-18(23)14-6-5-9-20(10-14)11-16(22)19-17-13(3)12(2)7-8-15(17)21(24)25/h7-8,14H,4-6,9-11H2,1-3H3,(H,19,22)/t14-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate is sourced from PubChem (CID 8547154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).