[(2S,3R)-1-cyclohexyl-5-ethyl-3,4-dihydroxyheptan-2-yl] N-tert-butylcarbamate

C20H39NO4 — CID 57223992

IUPAC[(2S,3R)-1-cyclohexyl-5-ethyl-3,4-dihydroxyheptan-2-yl] N-tert-butylcarbamate
SMILESCCC(CC)C(O)[C@@H](O)[C@H](CC1CCCCC1)OC(=O)NC(C)(C)C
InChIInChI=1S/C20H39NO4/c1-6-15(7-2)17(22)18(23)16(13-14-11-9-8-10-12-14)25-19(24)21-20(3,4)5/h14-18,22-23H,6-13H2,1-5H3,(H,21,24)/t16-,17?,18-/m0/s1
InChIKeyYEFABVWDCQPKFX-RGBJRUIASA-N
MW357.54 g/mol
LogP4.01
Rot. Bonds8

About [(2S,3R)-1-cyclohexyl-5-ethyl-3,4-dihydroxyheptan-2-yl] N-tert-butylcarbamate

[(2S,3R)-1-cyclohexyl-5-ethyl-3,4-dihydroxyheptan-2-yl] N-tert-butylcarbamate (PubChem CID 57223992) has the molecular formula C20H39NO4 and a molecular weight of 357.54 g/mol. Its IUPAC name is [(2S,3R)-1-cyclohexyl-5-ethyl-3,4-dihydroxyheptan-2-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2S,3R)-1-cyclohexyl-5-ethyl-3,4-dihydroxyheptan-2-yl] N-tert-butylcarbamate
PubChem CID57223992
Molecular FormulaC20H39NO4
Molecular Weight357.54 g/mol
Exact Mass357.29
IUPAC Name[(2S,3R)-1-cyclohexyl-5-ethyl-3,4-dihydroxyheptan-2-yl] N-tert-butylcarbamate
SMILESCCC(CC)C(O)[C@@H](O)[C@H](CC1CCCCC1)OC(=O)NC(C)(C)C
InChIInChI=1S/C20H39NO4/c1-6-15(7-2)17(22)18(23)16(13-14-11-9-8-10-12-14)25-19(24)21-20(3,4)5/h14-18,22-23H,6-13H2,1-5H3,(H,21,24)/t16-,17?,18-/m0/s1
InChIKeyYEFABVWDCQPKFX-RGBJRUIASA-N
XLogP4.01
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-cyclohexyl-5-ethyl-3,4-dihydroxyheptan-2-yl] N-tert-butylcarbamate?
The IUPAC name of [(2S,3R)-1-cyclohexyl-5-ethyl-3,4-dihydroxyheptan-2-yl] N-tert-butylcarbamate (CID 57223992) is [(2S,3R)-1-cyclohexyl-5-ethyl-3,4-dihydroxyheptan-2-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(2S,3R)-1-cyclohexyl-5-ethyl-3,4-dihydroxyheptan-2-yl] N-tert-butylcarbamate?
The canonical SMILES for [(2S,3R)-1-cyclohexyl-5-ethyl-3,4-dihydroxyheptan-2-yl] N-tert-butylcarbamate is CCC(CC)C(O)[C@@H](O)[C@H](CC1CCCCC1)OC(=O)NC(C)(C)C.
What is the InChIKey of [(2S,3R)-1-cyclohexyl-5-ethyl-3,4-dihydroxyheptan-2-yl] N-tert-butylcarbamate?
The InChIKey is YEFABVWDCQPKFX-RGBJRUIASA-N. The full InChI is InChI=1S/C20H39NO4/c1-6-15(7-2)17(22)18(23)16(13-14-11-9-8-10-12-14)25-19(24)21-20(3,4)5/h14-18,22-23H,6-13H2,1-5H3,(H,21,24)/t16-,17?,18-/m0/s1.
What are the key properties of [(2S,3R)-1-cyclohexyl-5-ethyl-3,4-dihydroxyheptan-2-yl] N-tert-butylcarbamate?
[(2S,3R)-1-cyclohexyl-5-ethyl-3,4-dihydroxyheptan-2-yl] N-tert-butylcarbamate has a molecular weight of 357.54 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1-cyclohexyl-5-ethyl-3,4-dihydroxyheptan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 57223992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).