ethyl (3R)-1-[4-(4-fluorophenyl)sulfanyl-3-nitrobenzoyl]piperidine-3-carboxylate

C21H21FN2O5S — CID 26710015

IUPACethyl (3R)-1-[4-(4-fluorophenyl)sulfanyl-3-nitrobenzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(Sc3ccc(F)cc3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C21H21FN2O5S/c1-2-29-21(26)15-4-3-11-23(13-15)20(25)14-5-10-19(18(12-14)24(27)28)30-17-8-6-16(22)7-9-17/h5-10,12,15H,2-4,11,13H2,1H3/t15-/m1/s1
InChIKeyUHNBBVJZUHVPTL-OAHLLOKOSA-N
MW432.47 g/mol
LogP4.30
Rot. Bonds6

About ethyl (3R)-1-[4-(4-fluorophenyl)sulfanyl-3-nitrobenzoyl]piperidine-3-carboxylate

ethyl (3R)-1-[4-(4-fluorophenyl)sulfanyl-3-nitrobenzoyl]piperidine-3-carboxylate (PubChem CID 26710015) has the molecular formula C21H21FN2O5S and a molecular weight of 432.47 g/mol. Its IUPAC name is ethyl (3R)-1-[4-(4-fluorophenyl)sulfanyl-3-nitrobenzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[4-(4-fluorophenyl)sulfanyl-3-nitrobenzoyl]piperidine-3-carboxylate
PubChem CID26710015
Molecular FormulaC21H21FN2O5S
Molecular Weight432.47 g/mol
Exact Mass432.12
IUPAC Nameethyl (3R)-1-[4-(4-fluorophenyl)sulfanyl-3-nitrobenzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(Sc3ccc(F)cc3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C21H21FN2O5S/c1-2-29-21(26)15-4-3-11-23(13-15)20(25)14-5-10-19(18(12-14)24(27)28)30-17-8-6-16(22)7-9-17/h5-10,12,15H,2-4,11,13H2,1H3/t15-/m1/s1
InChIKeyUHNBBVJZUHVPTL-OAHLLOKOSA-N
XLogP4.30
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 54.30
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[4-(4-fluorophenyl)sulfanyl-3-nitrobenzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[4-(4-fluorophenyl)sulfanyl-3-nitrobenzoyl]piperidine-3-carboxylate (CID 26710015) is ethyl (3R)-1-[4-(4-fluorophenyl)sulfanyl-3-nitrobenzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[4-(4-fluorophenyl)sulfanyl-3-nitrobenzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[4-(4-fluorophenyl)sulfanyl-3-nitrobenzoyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(Sc3ccc(F)cc3)c([N+](=O)[O-])c2)C1.
What is the InChIKey of ethyl (3R)-1-[4-(4-fluorophenyl)sulfanyl-3-nitrobenzoyl]piperidine-3-carboxylate?
The InChIKey is UHNBBVJZUHVPTL-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21FN2O5S/c1-2-29-21(26)15-4-3-11-23(13-15)20(25)14-5-10-19(18(12-14)24(27)28)30-17-8-6-16(22)7-9-17/h5-10,12,15H,2-4,11,13H2,1H3/t15-/m1/s1.
What are the key properties of ethyl (3R)-1-[4-(4-fluorophenyl)sulfanyl-3-nitrobenzoyl]piperidine-3-carboxylate?
ethyl (3R)-1-[4-(4-fluorophenyl)sulfanyl-3-nitrobenzoyl]piperidine-3-carboxylate has a molecular weight of 432.47 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[4-(4-fluorophenyl)sulfanyl-3-nitrobenzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 26710015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).