butyl (2R,3R)-3-amino-4-oxoazetidine-2-carboxylate

C8H14N2O3 — CID 14230564

IUPACbutyl (2R,3R)-3-amino-4-oxoazetidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1NC(=O)[C@@H]1N
InChIInChI=1S/C8H14N2O3/c1-2-3-4-13-8(12)6-5(9)7(11)10-6/h5-6H,2-4,9H2,1H3,(H,10,11)/t5-,6-/m1/s1
InChIKeyZYYYRUKDNMHZOC-PHDIDXHHSA-N
MW186.21 g/mol
LogP-0.84
Rot. Bonds4

About butyl (2R,3R)-3-amino-4-oxoazetidine-2-carboxylate

butyl (2R,3R)-3-amino-4-oxoazetidine-2-carboxylate (PubChem CID 14230564) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is butyl (2R,3R)-3-amino-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Namebutyl (2R,3R)-3-amino-4-oxoazetidine-2-carboxylate
PubChem CID14230564
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Namebutyl (2R,3R)-3-amino-4-oxoazetidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1NC(=O)[C@@H]1N
InChIInChI=1S/C8H14N2O3/c1-2-3-4-13-8(12)6-5(9)7(11)10-6/h5-6H,2-4,9H2,1H3,(H,10,11)/t5-,6-/m1/s1
InChIKeyZYYYRUKDNMHZOC-PHDIDXHHSA-N
XLogP-0.84
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (2R,3R)-3-amino-4-oxoazetidine-2-carboxylate?
The IUPAC name of butyl (2R,3R)-3-amino-4-oxoazetidine-2-carboxylate (CID 14230564) is butyl (2R,3R)-3-amino-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for butyl (2R,3R)-3-amino-4-oxoazetidine-2-carboxylate?
The canonical SMILES for butyl (2R,3R)-3-amino-4-oxoazetidine-2-carboxylate is CCCCOC(=O)[C@@H]1NC(=O)[C@@H]1N.
What is the InChIKey of butyl (2R,3R)-3-amino-4-oxoazetidine-2-carboxylate?
The InChIKey is ZYYYRUKDNMHZOC-PHDIDXHHSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-2-3-4-13-8(12)6-5(9)7(11)10-6/h5-6H,2-4,9H2,1H3,(H,10,11)/t5-,6-/m1/s1.
What are the key properties of butyl (2R,3R)-3-amino-4-oxoazetidine-2-carboxylate?
butyl (2R,3R)-3-amino-4-oxoazetidine-2-carboxylate has a molecular weight of 186.21 g/mol, XLogP of -0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2R,3R)-3-amino-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 14230564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).