ethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-3-carboxylate

C17H20N2O5S — CID 174389156

IUPACethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-3-carboxylate
SMILESC=C(C(=O)N1CCCC(C(=O)OCC)C1)c1ccc(S)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O5S/c1-3-24-17(21)13-5-4-8-18(10-13)16(20)11(2)12-6-7-15(25)14(9-12)19(22)23/h6-7,9,13,25H,2-5,8,10H2,1H3
InChIKeyRZZRRLHWYSNUSV-UHFFFAOYSA-N
MW364.42 g/mol
LogP2.70
Rot. Bonds5

About ethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-3-carboxylate

ethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-3-carboxylate (PubChem CID 174389156) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is ethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-3-carboxylate
PubChem CID174389156
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Nameethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-3-carboxylate
SMILESC=C(C(=O)N1CCCC(C(=O)OCC)C1)c1ccc(S)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O5S/c1-3-24-17(21)13-5-4-8-18(10-13)16(20)11(2)12-6-7-15(25)14(9-12)19(22)23/h6-7,9,13,25H,2-5,8,10H2,1H3
InChIKeyRZZRRLHWYSNUSV-UHFFFAOYSA-N
XLogP2.70
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-2-carboxylate
CID 174377723
ethyl 4-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 23034670
ethyl 1-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylate
CID 22498426
ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 7037159
ethyl 1-[2-(4-nitroanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108513134
ethyl 1-[2-(3-nitroanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108513289
ethyl (3S)-1-[(2-nitrophenyl)methyl]piperidine-3-carboxylate
CID 81339233
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-3-carboxylate
CID 46513780
ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate
CID 151891436
ethyl (3S)-1-(4-bromo-2-nitrophenyl)piperidine-3-carboxylate
CID 133374384
methyl (3S)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxylate
CID 119109507
ethyl 1-[2-[(4-chloro-3-nitrobenzoyl)amino]-3-phenylpropanoyl]piperidine-3-carboxylate
CID 42701577

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-3-carboxylate (CID 174389156) is ethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-3-carboxylate is C=C(C(=O)N1CCCC(C(=O)OCC)C1)c1ccc(S)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-3-carboxylate?
The InChIKey is RZZRRLHWYSNUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-3-24-17(21)13-5-4-8-18(10-13)16(20)11(2)12-6-7-15(25)14(9-12)19(22)23/h6-7,9,13,25H,2-5,8,10H2,1H3.
What are the key properties of ethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-3-carboxylate?
ethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-3-carboxylate has a molecular weight of 364.42 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-3-carboxylate is sourced from PubChem (CID 174389156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).