ethyl (3S)-1-[[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperidine-3-carboxylate

C17H17Cl2F3N2O5 — CID 2160858

IUPACethyl (3S)-1-[[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)NC2(C(F)(F)F)Oc3cc(Cl)c(Cl)cc3O2)C1
InChIInChI=1S/C17H17Cl2F3N2O5/c1-2-27-14(25)9-4-3-5-24(8-9)15(26)23-17(16(20,21)22)28-12-6-10(18)11(19)7-13(12)29-17/h6-7,9H,2-5,8H2,1H3,(H,23,26)/t9-/m0/s1
InChIKeyQGLOVUXQZSYGIM-VIFPVBQESA-N
MW457.23 g/mol
LogP3.97
Rot. Bonds3

About ethyl (3S)-1-[[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperidine-3-carboxylate

ethyl (3S)-1-[[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperidine-3-carboxylate (PubChem CID 2160858) has the molecular formula C17H17Cl2F3N2O5 and a molecular weight of 457.23 g/mol. Its IUPAC name is ethyl (3S)-1-[[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperidine-3-carboxylate
PubChem CID2160858
Molecular FormulaC17H17Cl2F3N2O5
Molecular Weight457.23 g/mol
Exact Mass456.05
IUPAC Nameethyl (3S)-1-[[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)NC2(C(F)(F)F)Oc3cc(Cl)c(Cl)cc3O2)C1
InChIInChI=1S/C17H17Cl2F3N2O5/c1-2-27-14(25)9-4-3-5-24(8-9)15(26)23-17(16(20,21)22)28-12-6-10(18)11(19)7-13(12)29-17/h6-7,9H,2-5,8H2,1H3,(H,23,26)/t9-/m0/s1
InChIKeyQGLOVUXQZSYGIM-VIFPVBQESA-N
XLogP3.97
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.23
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (3S)-1-[[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[(3-chloro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 3261941
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CID 3792100
ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 51944275
ethyl 1-(3,5-dichlorobenzoyl)piperidine-3-carboxylate
CID 43404461
ethyl 1-[(3-fluoro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 3860710
ethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
CID 103876654
ethyl 1-(3-chlorothiophene-2-carbonyl)piperidine-3-carboxylate
CID 80642246
ethyl 1-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]piperidine-3-carboxylate
CID 47014440
ethyl (3S)-1-[(2,3-dimethylphenyl)carbamoyl]piperidine-3-carboxylate
CID 94172269
ethyl (3S)-1-(3,5-dichloro-4-methoxybenzoyl)piperidine-3-carboxylate
CID 52510977
ethyl (3R)-1-[(3-chloro-4-fluorophenyl)carbamothioyl]piperidine-3-carboxylate
CID 8669276
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperidine-3-carboxylate (CID 2160858) is ethyl (3S)-1-[[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)NC2(C(F)(F)F)Oc3cc(Cl)c(Cl)cc3O2)C1.
What is the InChIKey of ethyl (3S)-1-[[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperidine-3-carboxylate?
The InChIKey is QGLOVUXQZSYGIM-VIFPVBQESA-N. The full InChI is InChI=1S/C17H17Cl2F3N2O5/c1-2-27-14(25)9-4-3-5-24(8-9)15(26)23-17(16(20,21)22)28-12-6-10(18)11(19)7-13(12)29-17/h6-7,9H,2-5,8H2,1H3,(H,23,26)/t9-/m0/s1.
What are the key properties of ethyl (3S)-1-[[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperidine-3-carboxylate?
ethyl (3S)-1-[[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperidine-3-carboxylate has a molecular weight of 457.23 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperidine-3-carboxylate is sourced from PubChem (CID 2160858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).