tert-butyl N-[(2S,3S)-1-cyclohexyl-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate

C23H41NO5 — CID 10364323

IUPACtert-butyl N-[(2S,3S)-1-cyclohexyl-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate
SMILESCCC(=O)C[C@H](OC1CCCCO1)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H41NO5/c1-5-18(25)16-20(28-21-13-9-10-14-27-21)19(15-17-11-7-6-8-12-17)24-22(26)29-23(2,3)4/h17,19-21H,5-16H2,1-4H3,(H,24,26)/t19-,20-,21?/m0/s1
InChIKeyIITQBXOSMYUUDK-AHTKWCMKSA-N
MW411.58 g/mol
LogP5.13
Rot. Bonds9

About tert-butyl N-[(2S,3S)-1-cyclohexyl-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate

tert-butyl N-[(2S,3S)-1-cyclohexyl-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate (PubChem CID 10364323) has the molecular formula C23H41NO5 and a molecular weight of 411.58 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-1-cyclohexyl-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-1-cyclohexyl-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate
PubChem CID10364323
Molecular FormulaC23H41NO5
Molecular Weight411.58 g/mol
Exact Mass411.30
IUPAC Nametert-butyl N-[(2S,3S)-1-cyclohexyl-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate
SMILESCCC(=O)C[C@H](OC1CCCCO1)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H41NO5/c1-5-18(25)16-20(28-21-13-9-10-14-27-21)19(15-17-11-7-6-8-12-17)24-22(26)29-23(2,3)4/h17,19-21H,5-16H2,1-4H3,(H,24,26)/t19-,20-,21?/m0/s1
InChIKeyIITQBXOSMYUUDK-AHTKWCMKSA-N
XLogP5.13
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.58
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-1-cyclohexyl-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-1-cyclohexyl-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate (CID 10364323) is tert-butyl N-[(2S,3S)-1-cyclohexyl-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-1-cyclohexyl-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-1-cyclohexyl-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate is CCC(=O)C[C@H](OC1CCCCO1)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S)-1-cyclohexyl-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate?
The InChIKey is IITQBXOSMYUUDK-AHTKWCMKSA-N. The full InChI is InChI=1S/C23H41NO5/c1-5-18(25)16-20(28-21-13-9-10-14-27-21)19(15-17-11-7-6-8-12-17)24-22(26)29-23(2,3)4/h17,19-21H,5-16H2,1-4H3,(H,24,26)/t19-,20-,21?/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-1-cyclohexyl-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-1-cyclohexyl-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate has a molecular weight of 411.58 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-1-cyclohexyl-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate is sourced from PubChem (CID 10364323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).