tert-butyl N-[(2S,3S)-1-cyclohexyl-3-(oxan-2-yloxy)-5-oxohept-6-en-2-yl]carbamate

C23H39NO5 — CID 10001564

IUPACtert-butyl N-[(2S,3S)-1-cyclohexyl-3-(oxan-2-yloxy)-5-oxohept-6-en-2-yl]carbamate
SMILESC=CC(=O)C[C@H](OC1CCCCO1)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H39NO5/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/h5,17,19-21H,1,6-16H2,2-4H3,(H,24,26)/t19-,20-,21?/m0/s1
InChIKeyDESOLJAKPQYTFI-AHTKWCMKSA-N
MW409.57 g/mol
LogP4.91
Rot. Bonds9

About tert-butyl N-[(2S,3S)-1-cyclohexyl-3-(oxan-2-yloxy)-5-oxohept-6-en-2-yl]carbamate

tert-butyl N-[(2S,3S)-1-cyclohexyl-3-(oxan-2-yloxy)-5-oxohept-6-en-2-yl]carbamate (PubChem CID 10001564) has the molecular formula C23H39NO5 and a molecular weight of 409.57 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-1-cyclohexyl-3-(oxan-2-yloxy)-5-oxohept-6-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-1-cyclohexyl-3-(oxan-2-yloxy)-5-oxohept-6-en-2-yl]carbamate
PubChem CID10001564
Molecular FormulaC23H39NO5
Molecular Weight409.57 g/mol
Exact Mass409.28
IUPAC Nametert-butyl N-[(2S,3S)-1-cyclohexyl-3-(oxan-2-yloxy)-5-oxohept-6-en-2-yl]carbamate
SMILESC=CC(=O)C[C@H](OC1CCCCO1)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H39NO5/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/h5,17,19-21H,1,6-16H2,2-4H3,(H,24,26)/t19-,20-,21?/m0/s1
InChIKeyDESOLJAKPQYTFI-AHTKWCMKSA-N
XLogP4.91
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S,3S)-1-cyclohexyl-3-(oxan-2-yloxy)-5-oxohept-6-en-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S,3S,4S,5S)-1,6-dicyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 15093368
benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-(oxan-2-yloxy)hexanoyl]amino]propanoate
CID 15708308
tert-butyl N-[(2S,3R)-1-cyclohexyl-3,4-dihydroxy-5-methylhexan-2-yl]carbamate
CID 139674733
[(2S,3S)-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamic acid
CID 68709377
tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methyl-5-oxoheptan-2-yl]carbamate
CID 10641007
tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamate
CID 57229567
tert-butyl N-[2-cyclohexyl-1-[(2S)-oxiran-2-yl]ethyl]carbamate
CID 143558141
tert-butyl N-[(1S,2S)-3-cyclohexyl-1-(1,3-dithian-2-yl)-1-hydroxypropan-2-yl]carbamate
CID 22852342
tert-butyl N-[(2S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]carbamate
CID 70056098
(3R)-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 20814414
[1-cyclohexyl-5-(2-morpholin-4-ylethylamino)-3-(oxan-2-yloxy)-5-oxopentan-2-yl]carbamic acid
CID 19991021
tert-butyl N-[(2S)-1-cyclohexyl-3-hydroxy-4-morpholin-4-yl-4-oxobutan-2-yl]carbamate
CID 86741927

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-1-cyclohexyl-3-(oxan-2-yloxy)-5-oxohept-6-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-1-cyclohexyl-3-(oxan-2-yloxy)-5-oxohept-6-en-2-yl]carbamate (CID 10001564) is tert-butyl N-[(2S,3S)-1-cyclohexyl-3-(oxan-2-yloxy)-5-oxohept-6-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-1-cyclohexyl-3-(oxan-2-yloxy)-5-oxohept-6-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-1-cyclohexyl-3-(oxan-2-yloxy)-5-oxohept-6-en-2-yl]carbamate is C=CC(=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-oxohept-6-en-2-yl]carbamate?
The InChIKey is DESOLJAKPQYTFI-AHTKWCMKSA-N. The full InChI is InChI=1S/C23H39NO5/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/h5,17,19-21H,1,6-16H2,2-4H3,(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-oxohept-6-en-2-yl]carbamate?
tert-butyl N-[(2S,3S)-1-cyclohexyl-3-(oxan-2-yloxy)-5-oxohept-6-en-2-yl]carbamate has a molecular weight of 409.57 g/mol, XLogP of 4.91, 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-oxohept-6-en-2-yl]carbamate is sourced from PubChem (CID 10001564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).