ethyl (2R)-2-(2-methylpropylideneamino)propanoate

C9H17NO2 — CID 166078687

IUPACethyl (2R)-2-(2-methylpropylideneamino)propanoate
SMILESCCOC(=O)[C@@H](C)/N=C/C(C)C
InChIInChI=1S/C9H17NO2/c1-5-12-9(11)8(4)10-6-7(2)3/h6-8H,5H2,1-4H3/b10-6+/t8-/m1/s1
InChIKeyALLPZYLTBCSORH-VSBFRKNKSA-N
MW171.24 g/mol
LogP1.66
Rot. Bonds4

About ethyl (2R)-2-(2-methylpropylideneamino)propanoate

ethyl (2R)-2-(2-methylpropylideneamino)propanoate (PubChem CID 166078687) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is ethyl (2R)-2-(2-methylpropylideneamino)propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(2-methylpropylideneamino)propanoate
PubChem CID166078687
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nameethyl (2R)-2-(2-methylpropylideneamino)propanoate
SMILESCCOC(=O)[C@@H](C)/N=C/C(C)C
InChIInChI=1S/C9H17NO2/c1-5-12-9(11)8(4)10-6-7(2)3/h6-8H,5H2,1-4H3/b10-6+/t8-/m1/s1
InChIKeyALLPZYLTBCSORH-VSBFRKNKSA-N
XLogP1.66
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Carbethoxymethylimine, formylmalonic acid diethyl ester
CID 533704
N-Carbethoxymethyliminomethylmalonic acid methyl, ethyl ester
CID 574732
(S)-Methyl 2-isopropyl-4,5-dihydrooxazole-4-carboxylate
CID 45096525
tert-butyl (2S)-2-[(2-ethoxy-2-oxoethylidene)amino]propanoate
CID 10466357
Ethyl 2-[(2,2-dimethylpropylidene)amino]propanoate
CID 10797610
Ethyl 2-(2,2-dimethylpropylideneamino)acetate
CID 10910014
N-neopentylidene-L-alanine ethyl ester
CID 11412788
Ethyl 2-(2-methylpropylideneamino)acetate
CID 20221994
ethyl 3-[(2S)-1-acetyloxypropan-2-yl]iminopropanoate
CID 54160225
Ethyl 3-(1-acetyloxypropan-2-ylimino)propanoate
CID 54160226
Ethyl 3-butylimino-2-methylpropanoate
CID 57183521
Ethyl 3-ethylimino-2-methylpropanoate
CID 57236198

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(2-methylpropylideneamino)propanoate?
The IUPAC name of ethyl (2R)-2-(2-methylpropylideneamino)propanoate (CID 166078687) is ethyl (2R)-2-(2-methylpropylideneamino)propanoate.
What is the SMILES notation for ethyl (2R)-2-(2-methylpropylideneamino)propanoate?
The canonical SMILES for ethyl (2R)-2-(2-methylpropylideneamino)propanoate is CCOC(=O)[C@@H](C)/N=C/C(C)C.
What is the InChIKey of ethyl (2R)-2-(2-methylpropylideneamino)propanoate?
The InChIKey is ALLPZYLTBCSORH-VSBFRKNKSA-N. The full InChI is InChI=1S/C9H17NO2/c1-5-12-9(11)8(4)10-6-7(2)3/h6-8H,5H2,1-4H3/b10-6+/t8-/m1/s1.
What are the key properties of ethyl (2R)-2-(2-methylpropylideneamino)propanoate?
ethyl (2R)-2-(2-methylpropylideneamino)propanoate has a molecular weight of 171.24 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(2-methylpropylideneamino)propanoate is sourced from PubChem (CID 166078687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).