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

C18H34N2O6 — CID 139069222

IUPACtert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)[C@H]1CO1.C[C@H](NC(=O)OC(C)(C)C)[C@H]1CO1
InChIInChI=1S/2C9H17NO3/c2*1-6(7-5-12-7)10-8(11)13-9(2,3)4/h2*6-7H,5H2,1-4H3,(H,10,11)/t2*6-,7+/m00/s1
InChIKeyPKBIIBUTYZTVKC-ZWLZNQPDSA-N
MW374.48 g/mol
LogP2.60
Rot. Bonds4

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

tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]ethyl]carbamate (PubChem CID 139069222) has the molecular formula C18H34N2O6 and a molecular weight of 374.48 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]ethyl]carbamate
PubChem CID139069222
Molecular FormulaC18H34N2O6
Molecular Weight374.48 g/mol
Exact Mass374.24
IUPAC Nametert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)[C@H]1CO1.C[C@H](NC(=O)OC(C)(C)C)[C@H]1CO1
InChIInChI=1S/2C9H17NO3/c2*1-6(7-5-12-7)10-8(11)13-9(2,3)4/h2*6-7H,5H2,1-4H3,(H,10,11)/t2*6-,7+/m00/s1
InChIKeyPKBIIBUTYZTVKC-ZWLZNQPDSA-N
XLogP2.60
TPSA101.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-1-[(2S)-oxiran-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]ethyl]carbamate (CID 139069222) is tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)[C@H]1CO1.C[C@H](NC(=O)OC(C)(C)C)[C@H]1CO1.
What is the InChIKey of tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]ethyl]carbamate?
The InChIKey is PKBIIBUTYZTVKC-ZWLZNQPDSA-N. The full InChI is InChI=1S/2C9H17NO3/c2*1-6(7-5-12-7)10-8(11)13-9(2,3)4/h2*6-7H,5H2,1-4H3,(H,10,11)/t2*6-,7+/m00/s1.
What are the key properties of tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]ethyl]carbamate has a molecular weight of 374.48 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]ethyl]carbamate is sourced from PubChem (CID 139069222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).