ethyl (3S)-2,2-difluoro-3-[[(1R)-2-methoxy-1-phenylethyl]amino]-4-methylpentanoate

C17H25F2NO3 — CID 135004398

IUPACethyl (3S)-2,2-difluoro-3-[[(1R)-2-methoxy-1-phenylethyl]amino]-4-methylpentanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N[C@@H](COC)c1ccccc1)C(C)C
InChIInChI=1S/C17H25F2NO3/c1-5-23-16(21)17(18,19)15(12(2)3)20-14(11-22-4)13-9-7-6-8-10-13/h6-10,12,14-15,20H,5,11H2,1-4H3/t14-,15-/m0/s1
InChIKeyJBFWTRPHGJDNFB-GJZGRUSLSA-N
MW329.39 g/mol
LogP3.19
Rot. Bonds9

About ethyl (3S)-2,2-difluoro-3-[[(1R)-2-methoxy-1-phenylethyl]amino]-4-methylpentanoate

ethyl (3S)-2,2-difluoro-3-[[(1R)-2-methoxy-1-phenylethyl]amino]-4-methylpentanoate (PubChem CID 135004398) has the molecular formula C17H25F2NO3 and a molecular weight of 329.39 g/mol. Its IUPAC name is ethyl (3S)-2,2-difluoro-3-[[(1R)-2-methoxy-1-phenylethyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (3S)-2,2-difluoro-3-[[(1R)-2-methoxy-1-phenylethyl]amino]-4-methylpentanoate
PubChem CID135004398
Molecular FormulaC17H25F2NO3
Molecular Weight329.39 g/mol
Exact Mass329.18
IUPAC Nameethyl (3S)-2,2-difluoro-3-[[(1R)-2-methoxy-1-phenylethyl]amino]-4-methylpentanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N[C@@H](COC)c1ccccc1)C(C)C
InChIInChI=1S/C17H25F2NO3/c1-5-23-16(21)17(18,19)15(12(2)3)20-14(11-22-4)13-9-7-6-8-10-13/h6-10,12,14-15,20H,5,11H2,1-4H3/t14-,15-/m0/s1
InChIKeyJBFWTRPHGJDNFB-GJZGRUSLSA-N
XLogP3.19
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-2,2-difluoro-3-[[(1R)-2-methoxy-1-phenylethyl]amino]-4-methylpentanoate?
The IUPAC name of ethyl (3S)-2,2-difluoro-3-[[(1R)-2-methoxy-1-phenylethyl]amino]-4-methylpentanoate (CID 135004398) is ethyl (3S)-2,2-difluoro-3-[[(1R)-2-methoxy-1-phenylethyl]amino]-4-methylpentanoate.
What is the SMILES notation for ethyl (3S)-2,2-difluoro-3-[[(1R)-2-methoxy-1-phenylethyl]amino]-4-methylpentanoate?
The canonical SMILES for ethyl (3S)-2,2-difluoro-3-[[(1R)-2-methoxy-1-phenylethyl]amino]-4-methylpentanoate is CCOC(=O)C(F)(F)[C@@H](N[C@@H](COC)c1ccccc1)C(C)C.
What is the InChIKey of ethyl (3S)-2,2-difluoro-3-[[(1R)-2-methoxy-1-phenylethyl]amino]-4-methylpentanoate?
The InChIKey is JBFWTRPHGJDNFB-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H25F2NO3/c1-5-23-16(21)17(18,19)15(12(2)3)20-14(11-22-4)13-9-7-6-8-10-13/h6-10,12,14-15,20H,5,11H2,1-4H3/t14-,15-/m0/s1.
What are the key properties of ethyl (3S)-2,2-difluoro-3-[[(1R)-2-methoxy-1-phenylethyl]amino]-4-methylpentanoate?
ethyl (3S)-2,2-difluoro-3-[[(1R)-2-methoxy-1-phenylethyl]amino]-4-methylpentanoate has a molecular weight of 329.39 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-2,2-difluoro-3-[[(1R)-2-methoxy-1-phenylethyl]amino]-4-methylpentanoate is sourced from PubChem (CID 135004398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).