ethyl (3R)-1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-3-carboxylate

C19H26N2O5S — CID 7685705

IUPACethyl (3R)-1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(N3CCCCS3(=O)=O)cc2)C1
InChIInChI=1S/C19H26N2O5S/c1-2-26-19(23)16-6-5-11-20(14-16)18(22)15-7-9-17(10-8-15)21-12-3-4-13-27(21,24)25/h7-10,16H,2-6,11-14H2,1H3/t16-/m1/s1
InChIKeyHHPTZDFUHFZVQK-MRXNPFEDSA-N
MW394.49 g/mol
LogP2.03
Rot. Bonds4

About ethyl (3R)-1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-3-carboxylate

ethyl (3R)-1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-3-carboxylate (PubChem CID 7685705) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is ethyl (3R)-1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-3-carboxylate
PubChem CID7685705
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Nameethyl (3R)-1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(N3CCCCS3(=O)=O)cc2)C1
InChIInChI=1S/C19H26N2O5S/c1-2-26-19(23)16-6-5-11-20(14-16)18(22)15-7-9-17(10-8-15)21-12-3-4-13-27(21,24)25/h7-10,16H,2-6,11-14H2,1H3/t16-/m1/s1
InChIKeyHHPTZDFUHFZVQK-MRXNPFEDSA-N
XLogP2.03
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 51925940
ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
CID 115538788
ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
CID 3436669
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
ethyl (3R)-1-(4-propan-2-ylbenzoyl)piperidine-3-carboxylate
CID 2385973
ethyl 1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylate
CID 46524573
ethyl (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate
CID 670738
methyl 1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carboxylate
CID 7685654
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
ethyl 1-(4-amino-3-hydroxybenzoyl)piperidine-3-carboxylate
CID 107074308
ethyl 1-[4-(phenylcarbamoylamino)benzoyl]piperidine-3-carboxylate
CID 51250741

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-3-carboxylate (CID 7685705) is ethyl (3R)-1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(N3CCCCS3(=O)=O)cc2)C1.
What is the InChIKey of ethyl (3R)-1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-3-carboxylate?
The InChIKey is HHPTZDFUHFZVQK-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-2-26-19(23)16-6-5-11-20(14-16)18(22)15-7-9-17(10-8-15)21-12-3-4-13-27(21,24)25/h7-10,16H,2-6,11-14H2,1H3/t16-/m1/s1.
What are the key properties of ethyl (3R)-1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-3-carboxylate?
ethyl (3R)-1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-3-carboxylate has a molecular weight of 394.49 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 7685705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).