[(6S)-3-methyl-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-2-yl] acetate

C18H25NO5 — CID 167610114

IUPAC[(6S)-3-methyl-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-2-yl] acetate
SMILESCC(=O)OC1O[C@H]([C@@H](C)NC(=O)OCc2ccccc2)CCC1C
InChIInChI=1S/C18H25NO5/c1-12-9-10-16(24-17(12)23-14(3)20)13(2)19-18(21)22-11-15-7-5-4-6-8-15/h4-8,12-13,16-17H,9-11H2,1-3H3,(H,19,21)/t12?,13-,16+,17?/m1/s1
InChIKeyAKBOZCSFKMYTGU-FNIIMMMJSA-N
MW335.40 g/mol
LogP3.01
Rot. Bonds5

About [(6S)-3-methyl-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-2-yl] acetate

[(6S)-3-methyl-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-2-yl] acetate (PubChem CID 167610114) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is [(6S)-3-methyl-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-2-yl] acetate.

Molecular Properties

Compound Name[(6S)-3-methyl-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-2-yl] acetate
PubChem CID167610114
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name[(6S)-3-methyl-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-2-yl] acetate
SMILESCC(=O)OC1O[C@H]([C@@H](C)NC(=O)OCc2ccccc2)CCC1C
InChIInChI=1S/C18H25NO5/c1-12-9-10-16(24-17(12)23-14(3)20)13(2)19-18(21)22-11-15-7-5-4-6-8-15/h4-8,12-13,16-17H,9-11H2,1-3H3,(H,19,21)/t12?,13-,16+,17?/m1/s1
InChIKeyAKBOZCSFKMYTGU-FNIIMMMJSA-N
XLogP3.01
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,3-diacetyloxy-4,6-diazidocyclohexyl)oxy-6-[1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate
CID 166506857
[(2R,3R,6S)-2-[(1R,2S,3S)-2,3-diacetyloxy-4,6-diazidocyclohexyl]oxy-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate
CID 167266783
benzyl N-[1-(oxetan-3-yl)ethyl]carbamate
CID 144719196
3-(5-methyloxolan-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103873100
benzyl N-[(1S)-1-[(2R)-4-methylidene-5-oxooxolan-2-yl]ethyl]carbamate
CID 10683778
[(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxolan-2-yl] acetate
CID 54054053
benzyl N-(1,1-dicyclopropylpropan-2-yl)carbamate
CID 169081481
benzyl N-[1-(2,2-dimethylcyclopropyl)ethyl]carbamate
CID 130791608
cyclopentyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 171836039
benzyl N-(1-piperidin-2-ylethyl)carbamate
CID 84710780
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800

Frequently Asked Questions

What is the IUPAC name of [(6S)-3-methyl-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-2-yl] acetate?
The IUPAC name of [(6S)-3-methyl-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-2-yl] acetate (CID 167610114) is [(6S)-3-methyl-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-2-yl] acetate.
What is the SMILES notation for [(6S)-3-methyl-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-2-yl] acetate?
The canonical SMILES for [(6S)-3-methyl-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-2-yl] acetate is CC(=O)OC1O[C@H]([C@@H](C)NC(=O)OCc2ccccc2)CCC1C.
What is the InChIKey of [(6S)-3-methyl-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-2-yl] acetate?
The InChIKey is AKBOZCSFKMYTGU-FNIIMMMJSA-N. The full InChI is InChI=1S/C18H25NO5/c1-12-9-10-16(24-17(12)23-14(3)20)13(2)19-18(21)22-11-15-7-5-4-6-8-15/h4-8,12-13,16-17H,9-11H2,1-3H3,(H,19,21)/t12?,13-,16+,17?/m1/s1.
What are the key properties of [(6S)-3-methyl-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-2-yl] acetate?
[(6S)-3-methyl-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-2-yl] acetate has a molecular weight of 335.40 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-3-methyl-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-2-yl] acetate is sourced from PubChem (CID 167610114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).