(2-fluoro-2-methylpropyl) 3-amino-3-iminopropanoate

C7H13FN2O2 — CID 142577927

IUPAC(2-fluoro-2-methylpropyl) 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCC(C)(C)F
InChIInChI=1S/C7H13FN2O2/c1-7(2,8)4-12-6(11)3-5(9)10/h3-4H2,1-2H3,(H3,9,10)
InChIKeyJTDVILPKHWPTCV-UHFFFAOYSA-N
MW176.19 g/mol
LogP0.60
Rot. Bonds4

About (2-fluoro-2-methylpropyl) 3-amino-3-iminopropanoate

(2-fluoro-2-methylpropyl) 3-amino-3-iminopropanoate (PubChem CID 142577927) has the molecular formula C7H13FN2O2 and a molecular weight of 176.19 g/mol. Its IUPAC name is (2-fluoro-2-methylpropyl) 3-amino-3-iminopropanoate.

Molecular Properties

Compound Name(2-fluoro-2-methylpropyl) 3-amino-3-iminopropanoate
PubChem CID142577927
Molecular FormulaC7H13FN2O2
Molecular Weight176.19 g/mol
Exact Mass176.10
IUPAC Name(2-fluoro-2-methylpropyl) 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCC(C)(C)F
InChIInChI=1S/C7H13FN2O2/c1-7(2,8)4-12-6(11)3-5(9)10/h3-4H2,1-2H3,(H3,9,10)
InChIKeyJTDVILPKHWPTCV-UHFFFAOYSA-N
XLogP0.60
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 50.60
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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Related Compounds

Carbamimidoyl-acetic acid ethyl ester
CID 4599837
Ethyl 2-carbamimidoylacetate hydrochloride
CID 15555354
Methyl carbamimidoyl acetate
CID 12716915
(1-Amino-3-methoxy-3-oxopropylidene)azanium chloride
CID 135078595
Ethyl 3-amino-3-(2,2,2-trifluoroethoxyimino)propanoate
CID 141724296
2,2,2-Trifluoroethyl 3-amino-3-iminopropanoate
CID 142577922
Ethyl 3-amino-3-hydrazinylidenepropanoate
CID 4088777
ethyl (3Z)-3-amino-3-hydrazinylidenepropanoate
CID 9646276
Amidinoacetic acid n-propyl ester
CID 12391078
Propyl amidinoacetate hydrochloride
CID 12391079
Amidinoacetic acid isopropyl ester
CID 12391080
Isopropyl amidinoacetate hydrochloride
CID 12391081

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-2-methylpropyl) 3-amino-3-iminopropanoate?
The IUPAC name of (2-fluoro-2-methylpropyl) 3-amino-3-iminopropanoate (CID 142577927) is (2-fluoro-2-methylpropyl) 3-amino-3-iminopropanoate.
What is the SMILES notation for (2-fluoro-2-methylpropyl) 3-amino-3-iminopropanoate?
The canonical SMILES for (2-fluoro-2-methylpropyl) 3-amino-3-iminopropanoate is [H]/N=C(\N)CC(=O)OCC(C)(C)F.
What is the InChIKey of (2-fluoro-2-methylpropyl) 3-amino-3-iminopropanoate?
The InChIKey is JTDVILPKHWPTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FN2O2/c1-7(2,8)4-12-6(11)3-5(9)10/h3-4H2,1-2H3,(H3,9,10).
What are the key properties of (2-fluoro-2-methylpropyl) 3-amino-3-iminopropanoate?
(2-fluoro-2-methylpropyl) 3-amino-3-iminopropanoate has a molecular weight of 176.19 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-2-methylpropyl) 3-amino-3-iminopropanoate is sourced from PubChem (CID 142577927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).