tert-butyl N-[(3S,8R,9S)-8-cyclopentyloxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate

C18H31NO6 — CID 130198601

IUPACtert-butyl N-[(3S,8R,9S)-8-cyclopentyloxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate
SMILESC[C@@H]1OC(=O)[C@@H](NC(=O)OC(C)(C)C)COCC[C@H]1OC1CCCC1
InChIInChI=1S/C18H31NO6/c1-12-15(24-13-7-5-6-8-13)9-10-22-11-14(16(20)23-12)19-17(21)25-18(2,3)4/h12-15H,5-11H2,1-4H3,(H,19,21)/t12-,14-,15+/m0/s1
InChIKeyMPPAPXWLNXSUNB-AEGPPILISA-N
MW357.45 g/mol
LogP2.56
Rot. Bonds3

About tert-butyl N-[(3S,8R,9S)-8-cyclopentyloxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate

tert-butyl N-[(3S,8R,9S)-8-cyclopentyloxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate (PubChem CID 130198601) has the molecular formula C18H31NO6 and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl N-[(3S,8R,9S)-8-cyclopentyloxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,8R,9S)-8-cyclopentyloxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate
PubChem CID130198601
Molecular FormulaC18H31NO6
Molecular Weight357.45 g/mol
Exact Mass357.22
IUPAC Nametert-butyl N-[(3S,8R,9S)-8-cyclopentyloxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate
SMILESC[C@@H]1OC(=O)[C@@H](NC(=O)OC(C)(C)C)COCC[C@H]1OC1CCCC1
InChIInChI=1S/C18H31NO6/c1-12-15(24-13-7-5-6-8-13)9-10-22-11-14(16(20)23-12)19-17(21)25-18(2,3)4/h12-15H,5-11H2,1-4H3,(H,19,21)/t12-,14-,15+/m0/s1
InChIKeyMPPAPXWLNXSUNB-AEGPPILISA-N
XLogP2.56
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(3S,8R,9S)-8-cyclopentyloxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3S,8R,9S)-8-(3,3-difluorobutoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate
CID 130199060
tert-butyl N-[(3R,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-1,5-dioxonan-7-yl]carbamate
CID 118652328
[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)-8-benzyl-10-methyl-2-oxo-1,5-dioxecan-3-yl]carbamate
CID 145114959
tert-butyl N-[9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate
CID 123502531
tert-butyl N-[(3S)-2-oxooxolan-3-yl]carbamate
CID 688318
tert-butyl N-[(3S,8S,9R,10S)-8-hydroxy-10-methyl-2-oxo-9-phenoxyoxecan-3-yl]carbamate
CID 121460470
tert-butyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate
CID 144995857
tert-butyl N-(7-benzyl-9-methyl-2-oxo-8-phenoxy-1,5-dioxonan-3-yl)carbamate
CID 123172116
tert-butyl N-(oxan-3-yl)carbamate
CID 63789746
tert-butyl N-(8-butyl-9-methyl-2-oxo-7-phenoxy-1,5-dioxonan-3-yl)carbamate
CID 123976019
tert-butyl N-[(3R,4S)-4-(cyclopentylamino)oxan-3-yl]carbamate
CID 67358949

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,8R,9S)-8-cyclopentyloxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,8R,9S)-8-cyclopentyloxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate (CID 130198601) is tert-butyl N-[(3S,8R,9S)-8-cyclopentyloxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,8R,9S)-8-cyclopentyloxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,8R,9S)-8-cyclopentyloxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate is C[C@@H]1OC(=O)[C@@H](NC(=O)OC(C)(C)C)COCC[C@H]1OC1CCCC1.
What is the InChIKey of tert-butyl N-[(3S,8R,9S)-8-cyclopentyloxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate?
The InChIKey is MPPAPXWLNXSUNB-AEGPPILISA-N. The full InChI is InChI=1S/C18H31NO6/c1-12-15(24-13-7-5-6-8-13)9-10-22-11-14(16(20)23-12)19-17(21)25-18(2,3)4/h12-15H,5-11H2,1-4H3,(H,19,21)/t12-,14-,15+/m0/s1.
What are the key properties of tert-butyl N-[(3S,8R,9S)-8-cyclopentyloxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate?
tert-butyl N-[(3S,8R,9S)-8-cyclopentyloxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate has a molecular weight of 357.45 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,8R,9S)-8-cyclopentyloxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate is sourced from PubChem (CID 130198601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).