ethyl (2S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluoro-2-methylpentanoate

C20H29F2NO4 — CID 97290124

IUPACethyl (2S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluoro-2-methylpentanoate
SMILESCCOC(=O)[C@@H](C)CC(F)(F)CN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H29F2NO4/c1-6-26-17(24)15(2)12-20(21,22)14-23(18(25)27-19(3,4)5)13-16-10-8-7-9-11-16/h7-11,15H,6,12-14H2,1-5H3/t15-/m0/s1
InChIKeyYIGOAWBCKINPSP-HNNXBMFYSA-N
MW385.45 g/mol
LogP4.65
Rot. Bonds8

About ethyl (2S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluoro-2-methylpentanoate

ethyl (2S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluoro-2-methylpentanoate (PubChem CID 97290124) has the molecular formula C20H29F2NO4 and a molecular weight of 385.45 g/mol. Its IUPAC name is ethyl (2S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluoro-2-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluoro-2-methylpentanoate
PubChem CID97290124
Molecular FormulaC20H29F2NO4
Molecular Weight385.45 g/mol
Exact Mass385.21
IUPAC Nameethyl (2S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluoro-2-methylpentanoate
SMILESCCOC(=O)[C@@H](C)CC(F)(F)CN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H29F2NO4/c1-6-26-17(24)15(2)12-20(21,22)14-23(18(25)27-19(3,4)5)13-16-10-8-7-9-11-16/h7-11,15H,6,12-14H2,1-5H3/t15-/m0/s1
InChIKeyYIGOAWBCKINPSP-HNNXBMFYSA-N
XLogP4.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 2838130
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CID 2838338
Ethyl 3-(N-trifluoroacetyl-N-benzylamino)propanoate
CID 84347509
N-Ethyl-N-(4-carbethoxyhexafluorobutyryl)-amphetamine
CID 629465
tert-butyl N-benzyl-N-(5,5-difluoropentyl)carbamate
CID 166446560
tert-butyl (2R,3R)-3-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-phenylpyrrolidine-1-carboxylate
CID 177850259
Ethyl 4-benzyl-3-(3-methoxy-2-methyl-3-oxopropyl)piperazine-1-carboxylate
CID 15212604
Ethyl 1-benzyl-2,4-dioxopiperidine-3-carboxylate
CID 15811873
Ethyl1-[(3,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 2837950
Ethyl 1-(4-fluorobenzyl)piperidine-3-carboxylate
CID 2838099
Ethyl1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 2838125

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluoro-2-methylpentanoate?
The IUPAC name of ethyl (2S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluoro-2-methylpentanoate (CID 97290124) is ethyl (2S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluoro-2-methylpentanoate.
What is the SMILES notation for ethyl (2S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluoro-2-methylpentanoate?
The canonical SMILES for ethyl (2S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluoro-2-methylpentanoate is CCOC(=O)[C@@H](C)CC(F)(F)CN(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluoro-2-methylpentanoate?
The InChIKey is YIGOAWBCKINPSP-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29F2NO4/c1-6-26-17(24)15(2)12-20(21,22)14-23(18(25)27-19(3,4)5)13-16-10-8-7-9-11-16/h7-11,15H,6,12-14H2,1-5H3/t15-/m0/s1.
What are the key properties of ethyl (2S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluoro-2-methylpentanoate?
ethyl (2S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluoro-2-methylpentanoate has a molecular weight of 385.45 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluoro-2-methylpentanoate is sourced from PubChem (CID 97290124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).