ethyl 2-amino-3-(3-nitro-4-piperidin-1-ylphenyl)propanoate

C16H23N3O4 — CID 170884816

IUPACethyl 2-amino-3-(3-nitro-4-piperidin-1-ylphenyl)propanoate
SMILESCCOC(=O)C(N)Cc1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O4/c1-2-23-16(20)13(17)10-12-6-7-14(15(11-12)19(21)22)18-8-4-3-5-9-18/h6-7,11,13H,2-5,8-10,17H2,1H3
InChIKeyDSMGHZCKTHSVQR-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.02
Rot. Bonds6

About ethyl 2-amino-3-(3-nitro-4-piperidin-1-ylphenyl)propanoate

ethyl 2-amino-3-(3-nitro-4-piperidin-1-ylphenyl)propanoate (PubChem CID 170884816) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is ethyl 2-amino-3-(3-nitro-4-piperidin-1-ylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(3-nitro-4-piperidin-1-ylphenyl)propanoate
PubChem CID170884816
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Nameethyl 2-amino-3-(3-nitro-4-piperidin-1-ylphenyl)propanoate
SMILESCCOC(=O)C(N)Cc1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O4/c1-2-23-16(20)13(17)10-12-6-7-14(15(11-12)19(21)22)18-8-4-3-5-9-18/h6-7,11,13H,2-5,8-10,17H2,1H3
InChIKeyDSMGHZCKTHSVQR-UHFFFAOYSA-N
XLogP2.02
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.02
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

ethyl 2-amino-3-(4-bromo-3-nitrophenyl)propanoate
CID 170885128
ethyl (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate
CID 132557380
ethyl (2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoate;4-methylbenzenesulfonic acid
CID 87235623
2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethanamine
CID 170868552
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
(2R)-2-amino-2-(3-nitro-4-piperidin-1-ylphenyl)ethanol
CID 66515936
[2-(4-ethylphenyl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3536811
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857852
(2S)-2-amino-2-(3-nitro-4-piperidin-1-ylphenyl)acetic acid
CID 66513246
1-[4-[4-(aminomethyl)-2-nitrophenyl]piperazin-1-yl]ethanone
CID 98021669
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 62004724

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(3-nitro-4-piperidin-1-ylphenyl)propanoate?
The IUPAC name of ethyl 2-amino-3-(3-nitro-4-piperidin-1-ylphenyl)propanoate (CID 170884816) is ethyl 2-amino-3-(3-nitro-4-piperidin-1-ylphenyl)propanoate.
What is the SMILES notation for ethyl 2-amino-3-(3-nitro-4-piperidin-1-ylphenyl)propanoate?
The canonical SMILES for ethyl 2-amino-3-(3-nitro-4-piperidin-1-ylphenyl)propanoate is CCOC(=O)C(N)Cc1ccc(N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-amino-3-(3-nitro-4-piperidin-1-ylphenyl)propanoate?
The InChIKey is DSMGHZCKTHSVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-2-23-16(20)13(17)10-12-6-7-14(15(11-12)19(21)22)18-8-4-3-5-9-18/h6-7,11,13H,2-5,8-10,17H2,1H3.
What are the key properties of ethyl 2-amino-3-(3-nitro-4-piperidin-1-ylphenyl)propanoate?
ethyl 2-amino-3-(3-nitro-4-piperidin-1-ylphenyl)propanoate has a molecular weight of 321.38 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(3-nitro-4-piperidin-1-ylphenyl)propanoate is sourced from PubChem (CID 170884816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).