ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate

C18H25N3O6 — CID 8532160

IUPACethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN([C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2OC)C1
InChIInChI=1S/C18H25N3O6/c1-4-27-18(23)13-6-5-9-20(11-13)12(2)17(22)19-15-8-7-14(21(24)25)10-16(15)26-3/h7-8,10,12-13H,4-6,9,11H2,1-3H3,(H,19,22)/t12-,13+/m0/s1
InChIKeyJWBPETUODRNBEE-QWHCGFSZSA-N
MW379.41 g/mol
LogP2.21
Rot. Bonds7

About ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate

ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate (PubChem CID 8532160) has the molecular formula C18H25N3O6 and a molecular weight of 379.41 g/mol. Its IUPAC name is ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
PubChem CID8532160
Molecular FormulaC18H25N3O6
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Nameethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN([C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2OC)C1
InChIInChI=1S/C18H25N3O6/c1-4-27-18(23)13-6-5-9-20(11-13)12(2)17(22)19-15-8-7-14(21(24)25)10-16(15)26-3/h7-8,10,12-13H,4-6,9,11H2,1-3H3,(H,19,22)/t12-,13+/m0/s1
InChIKeyJWBPETUODRNBEE-QWHCGFSZSA-N
XLogP2.21
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.21
H-Bond Donors ≤ 51
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'}

Analyze ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 46631086
ethyl 1-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 46631046
ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 8532159
ethyl (3S)-1-[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 9444749
ethyl (3S)-1-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8532970
2-[4-(azepan-1-ylmethyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 55852386
methyl 3-(azepan-1-yl)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 45136765
ethyl (3R)-1-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 9444799
ethyl 1-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 46800902
ethyl 1-[1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 16554666
(2R)-2-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 97221210
(2S)-2-[4-[(2S)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 97221207

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate (CID 8532160) is ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN([C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2OC)C1.
What is the InChIKey of ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate?
The InChIKey is JWBPETUODRNBEE-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H25N3O6/c1-4-27-18(23)13-6-5-9-20(11-13)12(2)17(22)19-15-8-7-14(21(24)25)10-16(15)26-3/h7-8,10,12-13H,4-6,9,11H2,1-3H3,(H,19,22)/t12-,13+/m0/s1.
What are the key properties of ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate?
ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate has a molecular weight of 379.41 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 8532160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).