ethyl (2S)-3-(dibenzylamino)-2-fluoropropanoate

C19H22FNO2 — CID 129394303

IUPACethyl (2S)-3-(dibenzylamino)-2-fluoropropanoate
SMILESCCOC(=O)[C@@H](F)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C19H22FNO2/c1-2-23-19(22)18(20)15-21(13-16-9-5-3-6-10-16)14-17-11-7-4-8-12-17/h3-12,18H,2,13-15H2,1H3/t18-/m0/s1
InChIKeySBKAHSFZIPNORQ-SFHVURJKSA-N
MW315.39 g/mol
LogP3.59
Rot. Bonds8

About ethyl (2S)-3-(dibenzylamino)-2-fluoropropanoate

ethyl (2S)-3-(dibenzylamino)-2-fluoropropanoate (PubChem CID 129394303) has the molecular formula C19H22FNO2 and a molecular weight of 315.39 g/mol. Its IUPAC name is ethyl (2S)-3-(dibenzylamino)-2-fluoropropanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(dibenzylamino)-2-fluoropropanoate
PubChem CID129394303
Molecular FormulaC19H22FNO2
Molecular Weight315.39 g/mol
Exact Mass315.16
IUPAC Nameethyl (2S)-3-(dibenzylamino)-2-fluoropropanoate
SMILESCCOC(=O)[C@@H](F)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C19H22FNO2/c1-2-23-19(22)18(20)15-21(13-16-9-5-3-6-10-16)14-17-11-7-4-8-12-17/h3-12,18H,2,13-15H2,1H3/t18-/m0/s1
InChIKeySBKAHSFZIPNORQ-SFHVURJKSA-N
XLogP3.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(dibenzylamino)-2-fluoropropanoate?
The IUPAC name of ethyl (2S)-3-(dibenzylamino)-2-fluoropropanoate (CID 129394303) is ethyl (2S)-3-(dibenzylamino)-2-fluoropropanoate.
What is the SMILES notation for ethyl (2S)-3-(dibenzylamino)-2-fluoropropanoate?
The canonical SMILES for ethyl (2S)-3-(dibenzylamino)-2-fluoropropanoate is CCOC(=O)[C@@H](F)CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl (2S)-3-(dibenzylamino)-2-fluoropropanoate?
The InChIKey is SBKAHSFZIPNORQ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22FNO2/c1-2-23-19(22)18(20)15-21(13-16-9-5-3-6-10-16)14-17-11-7-4-8-12-17/h3-12,18H,2,13-15H2,1H3/t18-/m0/s1.
What are the key properties of ethyl (2S)-3-(dibenzylamino)-2-fluoropropanoate?
ethyl (2S)-3-(dibenzylamino)-2-fluoropropanoate has a molecular weight of 315.39 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(dibenzylamino)-2-fluoropropanoate is sourced from PubChem (CID 129394303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).