ethyl (2S)-3-amino-2-cyclopropyl-3-iminopropanoate

C8H14N2O2 — CID 129383853

IUPACethyl (2S)-3-amino-2-cyclopropyl-3-iminopropanoate
SMILES[H]/N=C(\N)[C@@H](C(=O)OCC)C1CC1
InChIInChI=1S/C8H14N2O2/c1-2-12-8(11)6(7(9)10)5-3-4-5/h5-6H,2-4H2,1H3,(H3,9,10)/t6-/m0/s1
InChIKeyBQVLCXJMIOCXBZ-LURJTMIESA-N
MW170.21 g/mol
LogP0.51
Rot. Bonds4

About ethyl (2S)-3-amino-2-cyclopropyl-3-iminopropanoate

ethyl (2S)-3-amino-2-cyclopropyl-3-iminopropanoate (PubChem CID 129383853) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl (2S)-3-amino-2-cyclopropyl-3-iminopropanoate.

Molecular Properties

Compound Nameethyl (2S)-3-amino-2-cyclopropyl-3-iminopropanoate
PubChem CID129383853
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Nameethyl (2S)-3-amino-2-cyclopropyl-3-iminopropanoate
SMILES[H]/N=C(\N)[C@@H](C(=O)OCC)C1CC1
InChIInChI=1S/C8H14N2O2/c1-2-12-8(11)6(7(9)10)5-3-4-5/h5-6H,2-4H2,1H3,(H3,9,10)/t6-/m0/s1
InChIKeyBQVLCXJMIOCXBZ-LURJTMIESA-N
XLogP0.51
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-amino-2-cyclopropyl-3-iminopropanoate?
The IUPAC name of ethyl (2S)-3-amino-2-cyclopropyl-3-iminopropanoate (CID 129383853) is ethyl (2S)-3-amino-2-cyclopropyl-3-iminopropanoate.
What is the SMILES notation for ethyl (2S)-3-amino-2-cyclopropyl-3-iminopropanoate?
The canonical SMILES for ethyl (2S)-3-amino-2-cyclopropyl-3-iminopropanoate is [H]/N=C(\N)[C@@H](C(=O)OCC)C1CC1.
What is the InChIKey of ethyl (2S)-3-amino-2-cyclopropyl-3-iminopropanoate?
The InChIKey is BQVLCXJMIOCXBZ-LURJTMIESA-N. The full InChI is InChI=1S/C8H14N2O2/c1-2-12-8(11)6(7(9)10)5-3-4-5/h5-6H,2-4H2,1H3,(H3,9,10)/t6-/m0/s1.
What are the key properties of ethyl (2S)-3-amino-2-cyclopropyl-3-iminopropanoate?
ethyl (2S)-3-amino-2-cyclopropyl-3-iminopropanoate has a molecular weight of 170.21 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-amino-2-cyclopropyl-3-iminopropanoate is sourced from PubChem (CID 129383853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).