tert-butyl N-[(1S)-3-methyl-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate;tert-butyl N-[(1S)-3-methyl-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate

C30H54N2O8 — CID 158711010

IUPACtert-butyl N-[(1S)-3-methyl-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate;tert-butyl N-[(1S)-3-methyl-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@H]1C[C@@H](C)C(=O)O1.CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@H]1C[C@H](C)C(=O)O1
InChIInChI=1S/2C15H27NO4/c2*1-9(2)7-11(12-8-10(3)13(17)19-12)16-14(18)20-15(4,5)6/h2*9-12H,7-8H2,1-6H3,(H,16,18)/t10-,11+,12-;10-,11-,12+/m10/s1
InChIKeyIISGNDJOKVXCGF-ACDARTAXSA-N
MW570.77 g/mol
LogP5.75
Rot. Bonds8

About tert-butyl N-[(1S)-3-methyl-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate;tert-butyl N-[(1S)-3-methyl-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate

tert-butyl N-[(1S)-3-methyl-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate;tert-butyl N-[(1S)-3-methyl-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate (PubChem CID 158711010) has the molecular formula C30H54N2O8 and a molecular weight of 570.77 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-methyl-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate;tert-butyl N-[(1S)-3-methyl-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3-methyl-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate;tert-butyl N-[(1S)-3-methyl-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate
PubChem CID158711010
Molecular FormulaC30H54N2O8
Molecular Weight570.77 g/mol
Exact Mass570.39
IUPAC Nametert-butyl N-[(1S)-3-methyl-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate;tert-butyl N-[(1S)-3-methyl-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@H]1C[C@@H](C)C(=O)O1.CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@H]1C[C@H](C)C(=O)O1
InChIInChI=1S/2C15H27NO4/c2*1-9(2)7-11(12-8-10(3)13(17)19-12)16-14(18)20-15(4,5)6/h2*9-12H,7-8H2,1-6H3,(H,16,18)/t10-,11+,12-;10-,11-,12+/m10/s1
InChIKeyIISGNDJOKVXCGF-ACDARTAXSA-N
XLogP5.75
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.77
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S)-3-methyl-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate;tert-butyl N-[(1S)-3-methyl-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(1S)-2-methyl-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]propyl]carbamate
CID 12042857
tert-butyl N-[(1S,3S)-3-(hydroxymethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate
CID 22874089
tert-butyl N-[(1S)-3-methyl-1-[(2S,4S)-4-methyl-5-oxo-4-prop-2-enyloxolan-2-yl]butyl]carbamate
CID 58730359
tert-butyl N-[(1S,3S)-3-(bromomethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl N-[(1S,3S)-3-ethyl-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl N-[(1S,3S)-3-(hydroxymethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate
CID 160610468
tert-butyl N-[(2S)-4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxetan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 24849148
tert-butyl N-[3-methyl-6-oxo-1-[(2R)-5-oxooxolan-2-yl]hexyl]carbamate
CID 87490293
[(1S,3R)-3-methyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]hept-6-enyl]carbamic acid
CID 154193909
tert-butyl N-[(1S,3S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]hex-5-enyl]carbamate
CID 68546548
ethyl (5S)-5-[(1S)-2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate
CID 58936449
tert-butyl N-[(1S,2S)-1-hydroxy-4-methyl-1-[(3R)-2-oxooxolan-3-yl]pentan-2-yl]carbamate
CID 11162414
tert-butyl N-[1-[4-(4-bromobut-2-enyl)-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate
CID 54107649
ethyl (5S)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate
CID 10970865

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3-methyl-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate;tert-butyl N-[(1S)-3-methyl-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-3-methyl-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate;tert-butyl N-[(1S)-3-methyl-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate (CID 158711010) is tert-butyl N-[(1S)-3-methyl-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate;tert-butyl N-[(1S)-3-methyl-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-3-methyl-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate;tert-butyl N-[(1S)-3-methyl-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-3-methyl-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate;tert-butyl N-[(1S)-3-methyl-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@H]1C[C@@H](C)C(=O)O1.CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@H]1C[C@H](C)C(=O)O1.
What is the InChIKey of tert-butyl N-[(1S)-3-methyl-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate;tert-butyl N-[(1S)-3-methyl-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate?
The InChIKey is IISGNDJOKVXCGF-ACDARTAXSA-N. The full InChI is InChI=1S/2C15H27NO4/c2*1-9(2)7-11(12-8-10(3)13(17)19-12)16-14(18)20-15(4,5)6/h2*9-12H,7-8H2,1-6H3,(H,16,18)/t10-,11+,12-;10-,11-,12+/m10/s1.
What are the key properties of tert-butyl N-[(1S)-3-methyl-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate;tert-butyl N-[(1S)-3-methyl-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate?
tert-butyl N-[(1S)-3-methyl-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate;tert-butyl N-[(1S)-3-methyl-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate has a molecular weight of 570.77 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-3-methyl-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate;tert-butyl N-[(1S)-3-methyl-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate is sourced from PubChem (CID 158711010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).