ethyl (3S)-1-[2-(4-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylate

C16H20FNO3S — CID 51969345

IUPACethyl (3S)-1-[2-(4-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)CSc2ccc(F)cc2)C1
InChIInChI=1S/C16H20FNO3S/c1-2-21-16(20)12-4-3-9-18(10-12)15(19)11-22-14-7-5-13(17)6-8-14/h5-8,12H,2-4,9-11H2,1H3/t12-/m0/s1
InChIKeyUAZIDPKBNPQXRR-LBPRGKRZSA-N
MW325.40 g/mol
LogP2.72
Rot. Bonds5

About ethyl (3S)-1-[2-(4-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-(4-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylate (PubChem CID 51969345) has the molecular formula C16H20FNO3S and a molecular weight of 325.40 g/mol. Its IUPAC name is ethyl (3S)-1-[2-(4-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-(4-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylate
PubChem CID51969345
Molecular FormulaC16H20FNO3S
Molecular Weight325.40 g/mol
Exact Mass325.11
IUPAC Nameethyl (3S)-1-[2-(4-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)CSc2ccc(F)cc2)C1
InChIInChI=1S/C16H20FNO3S/c1-2-21-16(20)12-4-3-9-18(10-12)15(19)11-22-14-7-5-13(17)6-8-14/h5-8,12H,2-4,9-11H2,1H3/t12-/m0/s1
InChIKeyUAZIDPKBNPQXRR-LBPRGKRZSA-N
XLogP2.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-[(phenylthio)acetyl]-3-piperidinecarboxylate
CID 2914135
Ethyl 1-[(benzylthio)acetyl]-3-piperidinecarboxylate
CID 2940330
Ethyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 3611303
ethyl (3R)-1-[4-(benzenesulfonyl)-4-methylpentyl]piperidine-3-carboxylate
CID 44408813
ethyl (3S)-1-[4-(benzenesulfonyl)-4-methylpentyl]piperidine-3-carboxylate
CID 44408995
Ethyl 1-{2-[(4-methylphenyl)thio]ethyl}-3-piperidinecarboxylate hydrochloride
CID 6460105
Ethyl 1-[(phenylthio)acetyl]-4-piperidinecarboxylate
CID 807612
Ethyl 1-[(benzylsulfonyl)acetyl]-3-piperidinecarboxylate
CID 2952944
Ethyl 1-{[(4-methylphenyl)sulfanyl]acetyl}piperidine-3-carboxylate
CID 2953143
Ethyl 1-[3-(benzylsulfonyl)propanoyl]piperidine-3-carboxylate
CID 2975029
Ethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 4174496
Ethyl 1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 4421049

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-(4-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-(4-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylate (CID 51969345) is ethyl (3S)-1-[2-(4-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-(4-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-(4-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)CSc2ccc(F)cc2)C1.
What is the InChIKey of ethyl (3S)-1-[2-(4-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylate?
The InChIKey is UAZIDPKBNPQXRR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20FNO3S/c1-2-21-16(20)12-4-3-9-18(10-12)15(19)11-22-14-7-5-13(17)6-8-14/h5-8,12H,2-4,9-11H2,1H3/t12-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-(4-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-(4-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylate has a molecular weight of 325.40 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-(4-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylate is sourced from PubChem (CID 51969345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).