tert-butyl N-[(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-4-oxoazetidin-3-yl]carbamate

C11H17N3O4 — CID 56977163

IUPACtert-butyl N-[(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-4-oxoazetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C(=O)N[C@H]1C=CC(N)=O
InChIInChI=1S/C11H17N3O4/c1-11(2,3)18-10(17)14-8-6(13-9(8)16)4-5-7(12)15/h4-6,8H,1-3H3,(H2,12,15)(H,13,16)(H,14,17)/t6-,8+/m0/s1
InChIKeySBOVKKFBEPSWRA-POYBYMJQSA-N
MW255.27 g/mol
LogP-0.58
Rot. Bonds3

About tert-butyl N-[(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-4-oxoazetidin-3-yl]carbamate

tert-butyl N-[(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-4-oxoazetidin-3-yl]carbamate (PubChem CID 56977163) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-4-oxoazetidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-4-oxoazetidin-3-yl]carbamate
PubChem CID56977163
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Nametert-butyl N-[(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-4-oxoazetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C(=O)N[C@H]1C=CC(N)=O
InChIInChI=1S/C11H17N3O4/c1-11(2,3)18-10(17)14-8-6(13-9(8)16)4-5-7(12)15/h4-6,8H,1-3H3,(H2,12,15)(H,13,16)(H,14,17)/t6-,8+/m0/s1
InChIKeySBOVKKFBEPSWRA-POYBYMJQSA-N
XLogP-0.58
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-4-oxoazetidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-4-oxoazetidin-3-yl]carbamate (CID 56977163) is tert-butyl N-[(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-4-oxoazetidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-4-oxoazetidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-4-oxoazetidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1C(=O)N[C@H]1C=CC(N)=O.
What is the InChIKey of tert-butyl N-[(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-4-oxoazetidin-3-yl]carbamate?
The InChIKey is SBOVKKFBEPSWRA-POYBYMJQSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-11(2,3)18-10(17)14-8-6(13-9(8)16)4-5-7(12)15/h4-6,8H,1-3H3,(H2,12,15)(H,13,16)(H,14,17)/t6-,8+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-4-oxoazetidin-3-yl]carbamate?
tert-butyl N-[(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-4-oxoazetidin-3-yl]carbamate has a molecular weight of 255.27 g/mol, XLogP of -0.58, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-4-oxoazetidin-3-yl]carbamate is sourced from PubChem (CID 56977163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).