ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(3-methoxypropanoyl)piperidine-3-carboxylate

C19H26FNO4 — CID 42346729

IUPACethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(3-methoxypropanoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2F)CCCN(C(=O)CCOC)C1
InChIInChI=1S/C19H26FNO4/c1-3-25-18(23)19(13-15-7-4-5-8-16(15)20)10-6-11-21(14-19)17(22)9-12-24-2/h4-5,7-8H,3,6,9-14H2,1-2H3/t19-/m0/s1
InChIKeyJWDVUWMGVMLTRO-IBGZPJMESA-N
MW351.42 g/mol
LogP2.58
Rot. Bonds7

About ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(3-methoxypropanoyl)piperidine-3-carboxylate

ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(3-methoxypropanoyl)piperidine-3-carboxylate (PubChem CID 42346729) has the molecular formula C19H26FNO4 and a molecular weight of 351.42 g/mol. Its IUPAC name is ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(3-methoxypropanoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(3-methoxypropanoyl)piperidine-3-carboxylate
PubChem CID42346729
Molecular FormulaC19H26FNO4
Molecular Weight351.42 g/mol
Exact Mass351.18
IUPAC Nameethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(3-methoxypropanoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2F)CCCN(C(=O)CCOC)C1
InChIInChI=1S/C19H26FNO4/c1-3-25-18(23)19(13-15-7-4-5-8-16(15)20)10-6-11-21(14-19)17(22)9-12-24-2/h4-5,7-8H,3,6,9-14H2,1-2H3/t19-/m0/s1
InChIKeyJWDVUWMGVMLTRO-IBGZPJMESA-N
XLogP2.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(3-methoxypropanoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(3-methoxypropanoyl)piperidine-3-carboxylate (CID 42346729) is ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(3-methoxypropanoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(3-methoxypropanoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(3-methoxypropanoyl)piperidine-3-carboxylate is CCOC(=O)[C@]1(Cc2ccccc2F)CCCN(C(=O)CCOC)C1.
What is the InChIKey of ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(3-methoxypropanoyl)piperidine-3-carboxylate?
The InChIKey is JWDVUWMGVMLTRO-IBGZPJMESA-N. The full InChI is InChI=1S/C19H26FNO4/c1-3-25-18(23)19(13-15-7-4-5-8-16(15)20)10-6-11-21(14-19)17(22)9-12-24-2/h4-5,7-8H,3,6,9-14H2,1-2H3/t19-/m0/s1.
What are the key properties of ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(3-methoxypropanoyl)piperidine-3-carboxylate?
ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(3-methoxypropanoyl)piperidine-3-carboxylate has a molecular weight of 351.42 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(3-methoxypropanoyl)piperidine-3-carboxylate is sourced from PubChem (CID 42346729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).