tert-butyl N-(8-butyl-9-methyl-2-oxo-7-phenoxy-1,5-dioxonan-3-yl)carbamate

C23H35NO6 — CID 123976019

IUPACtert-butyl N-(8-butyl-9-methyl-2-oxo-7-phenoxy-1,5-dioxonan-3-yl)carbamate
SMILESCCCCC1C(C)OC(=O)C(NC(=O)OC(C)(C)C)COCC1Oc1ccccc1
InChIInChI=1S/C23H35NO6/c1-6-7-13-18-16(2)28-21(25)19(24-22(26)30-23(3,4)5)14-27-15-20(18)29-17-11-9-8-10-12-17/h8-12,16,18-20H,6-7,13-15H2,1-5H3,(H,24,26)
InChIKeyZVUPPGTYFIAQDJ-UHFFFAOYSA-N
MW421.53 g/mol
LogP4.10
Rot. Bonds6

About tert-butyl N-(8-butyl-9-methyl-2-oxo-7-phenoxy-1,5-dioxonan-3-yl)carbamate

tert-butyl N-(8-butyl-9-methyl-2-oxo-7-phenoxy-1,5-dioxonan-3-yl)carbamate (PubChem CID 123976019) has the molecular formula C23H35NO6 and a molecular weight of 421.53 g/mol. Its IUPAC name is tert-butyl N-(8-butyl-9-methyl-2-oxo-7-phenoxy-1,5-dioxonan-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(8-butyl-9-methyl-2-oxo-7-phenoxy-1,5-dioxonan-3-yl)carbamate
PubChem CID123976019
Molecular FormulaC23H35NO6
Molecular Weight421.53 g/mol
Exact Mass421.25
IUPAC Nametert-butyl N-(8-butyl-9-methyl-2-oxo-7-phenoxy-1,5-dioxonan-3-yl)carbamate
SMILESCCCCC1C(C)OC(=O)C(NC(=O)OC(C)(C)C)COCC1Oc1ccccc1
InChIInChI=1S/C23H35NO6/c1-6-7-13-18-16(2)28-21(25)19(24-22(26)30-23(3,4)5)14-27-15-20(18)29-17-11-9-8-10-12-17/h8-12,16,18-20H,6-7,13-15H2,1-5H3,(H,24,26)
InChIKeyZVUPPGTYFIAQDJ-UHFFFAOYSA-N
XLogP4.10
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

tert-butyl N-(8-butyl-9-methyl-2-oxo-7-phenoxyoxonan-3-yl)carbamate
CID 123955351
tert-butyl N-(7-benzyl-9-methyl-2-oxo-8-phenoxy-1,5-dioxonan-3-yl)carbamate
CID 123172116
tert-butyl N-[9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate
CID 123502531
tert-butyl N-[(3S,7S,8R,9S)-7,8-dihydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate;tert-butyl N-[(3S,7S,8S,9S)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate
CID 159326774
tert-butyl N-[(3S,7R,8R,9S)-7,8-bis[(3-methoxyphenyl)methyl]-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate
CID 118653524
tert-butyl N-[(3S,8S,9R,10S)-8-hydroxy-10-methyl-2-oxo-9-phenoxyoxecan-3-yl]carbamate
CID 121460470
[9-methyl-8-(2-methylpropanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 123345168
tert-butyl N-[(3S,7S,8S,9S)-8-benzyl-9-methyl-2-oxo-7-propoxyoxonan-3-yl]carbamate
CID 118199379
tert-butyl N-[(3S,7S,8R,9S)-8-benzyl-9-methyl-2-oxo-7-propyloxonan-3-yl]carbamate
CID 118501808
tert-butyl N-[7-(2-bromoethyl)-9-methyl-2-oxo-8-phenoxyoxonan-3-yl]carbamate
CID 123139665
tert-butyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate
CID 144995857
tert-butyl N-[8-benzyl-9-methyl-2-oxo-7-(3-phenylpropyl)oxonan-3-yl]carbamate
CID 123800014

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(8-butyl-9-methyl-2-oxo-7-phenoxy-1,5-dioxonan-3-yl)carbamate?
The IUPAC name of tert-butyl N-(8-butyl-9-methyl-2-oxo-7-phenoxy-1,5-dioxonan-3-yl)carbamate (CID 123976019) is tert-butyl N-(8-butyl-9-methyl-2-oxo-7-phenoxy-1,5-dioxonan-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(8-butyl-9-methyl-2-oxo-7-phenoxy-1,5-dioxonan-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(8-butyl-9-methyl-2-oxo-7-phenoxy-1,5-dioxonan-3-yl)carbamate is CCCCC1C(C)OC(=O)C(NC(=O)OC(C)(C)C)COCC1Oc1ccccc1.
What is the InChIKey of tert-butyl N-(8-butyl-9-methyl-2-oxo-7-phenoxy-1,5-dioxonan-3-yl)carbamate?
The InChIKey is ZVUPPGTYFIAQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO6/c1-6-7-13-18-16(2)28-21(25)19(24-22(26)30-23(3,4)5)14-27-15-20(18)29-17-11-9-8-10-12-17/h8-12,16,18-20H,6-7,13-15H2,1-5H3,(H,24,26).
What are the key properties of tert-butyl N-(8-butyl-9-methyl-2-oxo-7-phenoxy-1,5-dioxonan-3-yl)carbamate?
tert-butyl N-(8-butyl-9-methyl-2-oxo-7-phenoxy-1,5-dioxonan-3-yl)carbamate has a molecular weight of 421.53 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(8-butyl-9-methyl-2-oxo-7-phenoxy-1,5-dioxonan-3-yl)carbamate is sourced from PubChem (CID 123976019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).