benzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-hydroxypropan-2-yl]carbamate

C18H27NO4 — CID 123257950

IUPACbenzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-hydroxypropan-2-yl]carbamate
SMILESC[C@@H]1CC(C[C@@H](CO)NC(=O)OCc2ccccc2)C[C@H](C)O1
InChIInChI=1S/C18H27NO4/c1-13-8-16(9-14(2)23-13)10-17(11-20)19-18(21)22-12-15-6-4-3-5-7-15/h3-7,13-14,16-17,20H,8-12H2,1-2H3,(H,19,21)/t13-,14+,16?,17-/m0/s1
InChIKeyHEPZOUDRPTUSJM-ADNJVRNUSA-N
MW321.42 g/mol
LogP2.87
Rot. Bonds6

About benzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-hydroxypropan-2-yl]carbamate

benzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-hydroxypropan-2-yl]carbamate (PubChem CID 123257950) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-hydroxypropan-2-yl]carbamate
PubChem CID123257950
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Namebenzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-hydroxypropan-2-yl]carbamate
SMILESC[C@@H]1CC(C[C@@H](CO)NC(=O)OCc2ccccc2)C[C@H](C)O1
InChIInChI=1S/C18H27NO4/c1-13-8-16(9-14(2)23-13)10-17(11-20)19-18(21)22-12-15-6-4-3-5-7-15/h3-7,13-14,16-17,20H,8-12H2,1-2H3,(H,19,21)/t13-,14+,16?,17-/m0/s1
InChIKeyHEPZOUDRPTUSJM-ADNJVRNUSA-N
XLogP2.87
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]propan-2-yl]carbamate
CID 123647814
[3-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(phenylmethoxycarbonylamino)propyl] 4-bromobenzenesulfonate
CID 87546252
benzyl N-[1-(1,3-dioxan-2-yl)-3-hydroxypropan-2-yl]carbamate
CID 21242026
benzyl N-[(2R)-1-hydroxy-3-(oxan-2-yl)propan-2-yl]carbamate
CID 169233030
benzyl N-[(2R)-1-hydroxy-3-(oxolan-2-yl)propan-2-yl]carbamate
CID 169233311
benzyl N-[(1S)-2-hydroxy-1-[(2R)-oxiran-2-yl]ethyl]carbamate
CID 140568444
benzyl N-[(2S)-1-hydroxy-5-oxohexan-2-yl]carbamate
CID 66600444
2-(3,5-dimethylcyclohexyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 103686698
benzyl N-(1-cyclobutyloxy-3-hydroxypropan-2-yl)carbamate
CID 170167802
benzyl N-[1-(benzylamino)-3-hydroxypropan-2-yl]carbamate
CID 10380925
benzyl N-(1-cyclohexylpent-4-en-2-yl)carbamate
CID 11109408
tert-butyl-[(3R)-4-hydroxy-3-(phenylmethoxycarbonylamino)butyl]carbamic acid
CID 69440258

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-hydroxypropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-hydroxypropan-2-yl]carbamate (CID 123257950) is benzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-hydroxypropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-hydroxypropan-2-yl]carbamate is C[C@@H]1CC(C[C@@H](CO)NC(=O)OCc2ccccc2)C[C@H](C)O1.
What is the InChIKey of benzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-hydroxypropan-2-yl]carbamate?
The InChIKey is HEPZOUDRPTUSJM-ADNJVRNUSA-N. The full InChI is InChI=1S/C18H27NO4/c1-13-8-16(9-14(2)23-13)10-17(11-20)19-18(21)22-12-15-6-4-3-5-7-15/h3-7,13-14,16-17,20H,8-12H2,1-2H3,(H,19,21)/t13-,14+,16?,17-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-hydroxypropan-2-yl]carbamate?
benzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-hydroxypropan-2-yl]carbamate has a molecular weight of 321.42 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 123257950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).