[(2S,3R,4S)-1,4-dicyclohexyl-3,4-dihydroxybutan-2-yl] N-tert-butylcarbamate

C21H39NO4 — CID 57289469

IUPAC[(2S,3R,4S)-1,4-dicyclohexyl-3,4-dihydroxybutan-2-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@@H](CC1CCCCC1)[C@H](O)[C@@H](O)C1CCCCC1
InChIInChI=1S/C21H39NO4/c1-21(2,3)22-20(25)26-17(14-15-10-6-4-7-11-15)19(24)18(23)16-12-8-5-9-13-16/h15-19,23-24H,4-14H2,1-3H3,(H,22,25)/t17-,18-,19-/m0/s1
InChIKeyUTUIFKUZJMUCJH-FHWLQOOXSA-N
MW369.55 g/mol
LogP4.15
Rot. Bonds6

About [(2S,3R,4S)-1,4-dicyclohexyl-3,4-dihydroxybutan-2-yl] N-tert-butylcarbamate

[(2S,3R,4S)-1,4-dicyclohexyl-3,4-dihydroxybutan-2-yl] N-tert-butylcarbamate (PubChem CID 57289469) has the molecular formula C21H39NO4 and a molecular weight of 369.55 g/mol. Its IUPAC name is [(2S,3R,4S)-1,4-dicyclohexyl-3,4-dihydroxybutan-2-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2S,3R,4S)-1,4-dicyclohexyl-3,4-dihydroxybutan-2-yl] N-tert-butylcarbamate
PubChem CID57289469
Molecular FormulaC21H39NO4
Molecular Weight369.55 g/mol
Exact Mass369.29
IUPAC Name[(2S,3R,4S)-1,4-dicyclohexyl-3,4-dihydroxybutan-2-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@@H](CC1CCCCC1)[C@H](O)[C@@H](O)C1CCCCC1
InChIInChI=1S/C21H39NO4/c1-21(2,3)22-20(25)26-17(14-15-10-6-4-7-11-15)19(24)18(23)16-12-8-5-9-13-16/h15-19,23-24H,4-14H2,1-3H3,(H,22,25)/t17-,18-,19-/m0/s1
InChIKeyUTUIFKUZJMUCJH-FHWLQOOXSA-N
XLogP4.15
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 67797438
CID 67797438
CID 67799084
CID 67799084
CID 67799086
CID 67799086
CID 117861956
CID 117861956
CID 117861960
CID 117861960
CID 174484804
CID 174484804
CID 174498992
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CID 175214488
CID 175214488

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-1,4-dicyclohexyl-3,4-dihydroxybutan-2-yl] N-tert-butylcarbamate?
The IUPAC name of [(2S,3R,4S)-1,4-dicyclohexyl-3,4-dihydroxybutan-2-yl] N-tert-butylcarbamate (CID 57289469) is [(2S,3R,4S)-1,4-dicyclohexyl-3,4-dihydroxybutan-2-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(2S,3R,4S)-1,4-dicyclohexyl-3,4-dihydroxybutan-2-yl] N-tert-butylcarbamate?
The canonical SMILES for [(2S,3R,4S)-1,4-dicyclohexyl-3,4-dihydroxybutan-2-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)O[C@@H](CC1CCCCC1)[C@H](O)[C@@H](O)C1CCCCC1.
What is the InChIKey of [(2S,3R,4S)-1,4-dicyclohexyl-3,4-dihydroxybutan-2-yl] N-tert-butylcarbamate?
The InChIKey is UTUIFKUZJMUCJH-FHWLQOOXSA-N. The full InChI is InChI=1S/C21H39NO4/c1-21(2,3)22-20(25)26-17(14-15-10-6-4-7-11-15)19(24)18(23)16-12-8-5-9-13-16/h15-19,23-24H,4-14H2,1-3H3,(H,22,25)/t17-,18-,19-/m0/s1.
What are the key properties of [(2S,3R,4S)-1,4-dicyclohexyl-3,4-dihydroxybutan-2-yl] N-tert-butylcarbamate?
[(2S,3R,4S)-1,4-dicyclohexyl-3,4-dihydroxybutan-2-yl] N-tert-butylcarbamate has a molecular weight of 369.55 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-1,4-dicyclohexyl-3,4-dihydroxybutan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 57289469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).