tert-butyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate

C16H29NO5 — CID 144995857

IUPACtert-butyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate
SMILESCCCC1COC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)C1
InChIInChI=1S/C16H29NO5/c1-6-7-12-8-11(2)21-14(18)13(10-20-9-12)17-15(19)22-16(3,4)5/h11-13H,6-10H2,1-5H3,(H,17,19)/t11?,12?,13-/m0/s1
InChIKeyXXOFNQTZBJOYQI-BPCQOVAHSA-N
MW315.41 g/mol
LogP2.65
Rot. Bonds3

About tert-butyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate

tert-butyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate (PubChem CID 144995857) has the molecular formula C16H29NO5 and a molecular weight of 315.41 g/mol. Its IUPAC name is tert-butyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate
PubChem CID144995857
Molecular FormulaC16H29NO5
Molecular Weight315.41 g/mol
Exact Mass315.20
IUPAC Nametert-butyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate
SMILESCCCC1COC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)C1
InChIInChI=1S/C16H29NO5/c1-6-7-12-8-11(2)21-14(18)13(10-20-9-12)17-15(19)22-16(3,4)5/h11-13H,6-10H2,1-5H3,(H,17,19)/t11?,12?,13-/m0/s1
InChIKeyXXOFNQTZBJOYQI-BPCQOVAHSA-N
XLogP2.65
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate
CID 144995887
tert-butyl N-[(3S)-8-benzyl-10-methyl-2-oxo-1,5-dioxecan-3-yl]carbamate
CID 145114959
tert-butyl N-(8-butyl-9-methyl-2-oxo-7-phenoxy-1,5-dioxonan-3-yl)carbamate
CID 123976019
[9-methyl-8-(2-methylpropanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 123345168
[4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 144995918
tert-butyl N-[9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate
CID 123502531
tert-butyl N-(7-benzyl-9-methyl-2-oxo-8-phenoxy-1,5-dioxonan-3-yl)carbamate
CID 123172116
(3S)-9-methyl-3-(methylamino)-7-propyloxonan-2-one
CID 144957279
tert-butyl N-[(3S,8R,9S)-8-cyclopentyloxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate
CID 130198601
tert-butyl N-[(3R,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-1,5-dioxonan-7-yl]carbamate
CID 118652328
tert-butyl N-[(3S,8R,9S)-8-(3,3-difluorobutoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate
CID 130199060
[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl acetate
CID 14704480

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate (CID 144995857) is tert-butyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate is CCCC1COC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)C1.
What is the InChIKey of tert-butyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate?
The InChIKey is XXOFNQTZBJOYQI-BPCQOVAHSA-N. The full InChI is InChI=1S/C16H29NO5/c1-6-7-12-8-11(2)21-14(18)13(10-20-9-12)17-15(19)22-16(3,4)5/h11-13H,6-10H2,1-5H3,(H,17,19)/t11?,12?,13-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate?
tert-butyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate has a molecular weight of 315.41 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate is sourced from PubChem (CID 144995857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).