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

C15H27NO4 — CID 10989767

IUPACtert-butyl N-[(1S)-3-methyl-1-[(2S,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
InChIInChI=1S/C15H27NO4/c1-9(2)7-11(12-8-10(3)13(17)19-12)16-14(18)20-15(4,5)6/h9-12H,7-8H2,1-6H3,(H,16,18)/t10-,11+,12+/m1/s1
InChIKeyJFBUIGVEJCZHGO-WOPDTQHZSA-N
MW285.38 g/mol
LogP2.88
Rot. Bonds4

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

tert-butyl N-[(1S)-3-methyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate (PubChem CID 10989767) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-methyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3-methyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate
PubChem CID10989767
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Nametert-butyl N-[(1S)-3-methyl-1-[(2S,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
InChIInChI=1S/C15H27NO4/c1-9(2)7-11(12-8-10(3)13(17)19-12)16-14(18)20-15(4,5)6/h9-12H,7-8H2,1-6H3,(H,16,18)/t10-,11+,12+/m1/s1
InChIKeyJFBUIGVEJCZHGO-WOPDTQHZSA-N
XLogP2.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3-methyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-3-methyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate (CID 10989767) is tert-butyl N-[(1S)-3-methyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-3-methyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-3-methyl-1-[(2S,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.
What is the InChIKey of tert-butyl N-[(1S)-3-methyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate?
The InChIKey is JFBUIGVEJCZHGO-WOPDTQHZSA-N. The full InChI is InChI=1S/C15H27NO4/c1-9(2)7-11(12-8-10(3)13(17)19-12)16-14(18)20-15(4,5)6/h9-12H,7-8H2,1-6H3,(H,16,18)/t10-,11+,12+/m1/s1.
What are the key properties of tert-butyl N-[(1S)-3-methyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate?
tert-butyl N-[(1S)-3-methyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate has a molecular weight of 285.38 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-3-methyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate is sourced from PubChem (CID 10989767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).