tert-butyl N-[(1S)-3-methyl-1-[(2S)-oxiran-2-yl]butyl]carbamate

C12H23NO3 — CID 10911355

IUPACtert-butyl N-[(1S)-3-methyl-1-[(2S)-oxiran-2-yl]butyl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@H]1CO1
InChIInChI=1S/C12H23NO3/c1-8(2)6-9(10-7-15-10)13-11(14)16-12(3,4)5/h8-10H,6-7H2,1-5H3,(H,13,14)/t9-,10+/m0/s1
InChIKeyJPQROVHYTNFLRP-VHSXEESVSA-N
MW229.32 g/mol
LogP2.32
Rot. Bonds4

About tert-butyl N-[(1S)-3-methyl-1-[(2S)-oxiran-2-yl]butyl]carbamate

tert-butyl N-[(1S)-3-methyl-1-[(2S)-oxiran-2-yl]butyl]carbamate (PubChem CID 10911355) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-methyl-1-[(2S)-oxiran-2-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3-methyl-1-[(2S)-oxiran-2-yl]butyl]carbamate
PubChem CID10911355
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl N-[(1S)-3-methyl-1-[(2S)-oxiran-2-yl]butyl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@H]1CO1
InChIInChI=1S/C12H23NO3/c1-8(2)6-9(10-7-15-10)13-11(14)16-12(3,4)5/h8-10H,6-7H2,1-5H3,(H,13,14)/t9-,10+/m0/s1
InChIKeyJPQROVHYTNFLRP-VHSXEESVSA-N
XLogP2.32
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3-methyl-1-[(2S)-oxiran-2-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-3-methyl-1-[(2S)-oxiran-2-yl]butyl]carbamate (CID 10911355) is tert-butyl N-[(1S)-3-methyl-1-[(2S)-oxiran-2-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-3-methyl-1-[(2S)-oxiran-2-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-3-methyl-1-[(2S)-oxiran-2-yl]butyl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@H]1CO1.
What is the InChIKey of tert-butyl N-[(1S)-3-methyl-1-[(2S)-oxiran-2-yl]butyl]carbamate?
The InChIKey is JPQROVHYTNFLRP-VHSXEESVSA-N. The full InChI is InChI=1S/C12H23NO3/c1-8(2)6-9(10-7-15-10)13-11(14)16-12(3,4)5/h8-10H,6-7H2,1-5H3,(H,13,14)/t9-,10+/m0/s1.
What are the key properties of tert-butyl N-[(1S)-3-methyl-1-[(2S)-oxiran-2-yl]butyl]carbamate?
tert-butyl N-[(1S)-3-methyl-1-[(2S)-oxiran-2-yl]butyl]carbamate has a molecular weight of 229.32 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-3-methyl-1-[(2S)-oxiran-2-yl]butyl]carbamate is sourced from PubChem (CID 10911355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).