benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate

C15H18F3NO3 — CID 57158753

IUPACbenzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate
SMILESCCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C15H18F3NO3/c1-3-10(2)12(13(20)15(16,17)18)19-14(21)22-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H,19,21)/t10?,12-/m0/s1
InChIKeyQBSIECRELKWOKJ-KFJBMODSSA-N
MW317.31 g/mol
LogP3.46
Rot. Bonds6

About benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate

benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate (PubChem CID 57158753) has the molecular formula C15H18F3NO3 and a molecular weight of 317.31 g/mol. Its IUPAC name is benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate
PubChem CID57158753
Molecular FormulaC15H18F3NO3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Namebenzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate
SMILESCCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C15H18F3NO3/c1-3-10(2)12(13(20)15(16,17)18)19-14(21)22-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H,19,21)/t10?,12-/m0/s1
InChIKeyQBSIECRELKWOKJ-KFJBMODSSA-N
XLogP3.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11350929
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoic acid
CID 11716716
2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 139931550
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]carbamate
CID 7611160
benzyl N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611849
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
benzyl 2-(chloromethoxycarbonylamino)-3-methylpentanoate
CID 69427612
ethyl (2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 15384115
(2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 122408174
heptyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 91699768
benzyl N-[(4S)-3-methyl-5-oxoundecan-4-yl]carbamate
CID 10688108
benzyl N-[1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 51159515

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate (CID 57158753) is benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate is CCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate?
The InChIKey is QBSIECRELKWOKJ-KFJBMODSSA-N. The full InChI is InChI=1S/C15H18F3NO3/c1-3-10(2)12(13(20)15(16,17)18)19-14(21)22-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H,19,21)/t10?,12-/m0/s1.
What are the key properties of benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate?
benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate has a molecular weight of 317.31 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate is sourced from PubChem (CID 57158753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).