tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C19H33NO6 — CID 130204947

IUPACtert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC1CCCCC[C@H](N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O1
InChIInChI=1S/C19H33NO6/c1-13-11-9-8-10-12-14(15(21)24-13)20(16(22)25-18(2,3)4)17(23)26-19(5,6)7/h13-14H,8-12H2,1-7H3/t13?,14-/m0/s1
InChIKeyUBJKFMVRDPVLPG-KZUDCZAMSA-N
MW371.47 g/mol
LogP4.42
Rot. Bonds1

About tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 130204947) has the molecular formula C19H33NO6 and a molecular weight of 371.47 g/mol. Its IUPAC name is tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID130204947
Molecular FormulaC19H33NO6
Molecular Weight371.47 g/mol
Exact Mass371.23
IUPAC Nametert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC1CCCCC[C@H](N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O1
InChIInChI=1S/C19H33NO6/c1-13-11-9-8-10-12-14(15(21)24-13)20(16(22)25-18(2,3)4)17(23)26-19(5,6)7/h13-14H,8-12H2,1-7H3/t13?,14-/m0/s1
InChIKeyUBJKFMVRDPVLPG-KZUDCZAMSA-N
XLogP4.42
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(3S)-2-oxooxolan-3-yl]carbamate
CID 11781588
tert-butyl N-[(3S,8S,9S,10S)-10-methyl-8,9-bis(2-methylprop-2-enoxy)-2-oxooxecan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121460502
[(2S,3S,4S,8S)-8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(2-methylpropoxy)-9-oxooxonan-4-yl] cyclopentanecarboxylate
CID 86725046
[(3S,7S,8S,9S)-8-hydroxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 90256241
tert-butyl N-[8-(3-fluorophenoxy)-7-hydroxy-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 123847637
tert-butyl N-cyclohexyl-N-(methylcarbamoyl)carbamate
CID 141116131
tert-butyl N-methoxycarbonyl-N-(4-methyl-2-oxocyclopentyl)carbamate
CID 90328403
tert-butyl N-[(8S,9S)-8-cyclopent-2-en-1-yloxy-9-methyl-2-oxo-7-pentoxyoxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 90259923
tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]carbamate;4-fluorophenol
CID 145346526
tert-butyl N-carbamoyl-N-cyclopentylcarbamate
CID 141307871
tert-butyl N-[(3S,4S,5R)-4,5-dimethyl-6-oxooxan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 24865314
tert-butyl N-acetyl-N-(5,6,7,8-tetrahydroquinoxalin-5-yl)carbamate
CID 59727063

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 130204947) is tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC1CCCCC[C@H](N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O1.
What is the InChIKey of tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is UBJKFMVRDPVLPG-KZUDCZAMSA-N. The full InChI is InChI=1S/C19H33NO6/c1-13-11-9-8-10-12-14(15(21)24-13)20(16(22)25-18(2,3)4)17(23)26-19(5,6)7/h13-14H,8-12H2,1-7H3/t13?,14-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 371.47 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 130204947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).