ethyl (2S)-2-[carbonochloridoyl(methyl)amino]-3-methylbutanoate

C9H16ClNO3 — CID 134323287

IUPACethyl (2S)-2-[carbonochloridoyl(methyl)amino]-3-methylbutanoate
SMILESCCOC(=O)[C@H](C(C)C)N(C)C(=O)Cl
InChIInChI=1S/C9H16ClNO3/c1-5-14-8(12)7(6(2)3)11(4)9(10)13/h6-7H,5H2,1-4H3/t7-/m0/s1
InChIKeyCISYAICWRKYWSD-ZETCQYMHSA-N
MW221.68 g/mol
LogP1.86
Rot. Bonds4

About ethyl (2S)-2-[carbonochloridoyl(methyl)amino]-3-methylbutanoate

ethyl (2S)-2-[carbonochloridoyl(methyl)amino]-3-methylbutanoate (PubChem CID 134323287) has the molecular formula C9H16ClNO3 and a molecular weight of 221.68 g/mol. Its IUPAC name is ethyl (2S)-2-[carbonochloridoyl(methyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[carbonochloridoyl(methyl)amino]-3-methylbutanoate
PubChem CID134323287
Molecular FormulaC9H16ClNO3
Molecular Weight221.68 g/mol
Exact Mass221.08
IUPAC Nameethyl (2S)-2-[carbonochloridoyl(methyl)amino]-3-methylbutanoate
SMILESCCOC(=O)[C@H](C(C)C)N(C)C(=O)Cl
InChIInChI=1S/C9H16ClNO3/c1-5-14-8(12)7(6(2)3)11(4)9(10)13/h6-7H,5H2,1-4H3/t7-/m0/s1
InChIKeyCISYAICWRKYWSD-ZETCQYMHSA-N
XLogP1.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.68
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[carbonochloridoyl(methyl)amino]-3-methylbutanoate
CID 134323288
ethyl 2-[carbonochloridoyl(methyl)amino]propanoate
CID 134323297
ethyl 2-[3-hydroxypropanoyl(methyl)amino]-3-methylbutanoate
CID 168971540
diethyl 2,3-bis(dimethylamino)butanedioate
CID 13493507
ethyl 2-[ethoxycarbonyl(methyl)amino]-3-methylpentanoate
CID 155456106
ethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]-methylamino]-3-methylbutanoate
CID 23263814
heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate
CID 91723049
pentyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91729931
triethyl 2-(dimethylamino)ethane-1,1,2-tricarboxylate
CID 134927138
ethyl 2-amino-3-(dimethylamino)-4-methylpentanoate
CID 102538605
2-ethylhexyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91737930
tetradecyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91729955

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[carbonochloridoyl(methyl)amino]-3-methylbutanoate?
The IUPAC name of ethyl (2S)-2-[carbonochloridoyl(methyl)amino]-3-methylbutanoate (CID 134323287) is ethyl (2S)-2-[carbonochloridoyl(methyl)amino]-3-methylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[carbonochloridoyl(methyl)amino]-3-methylbutanoate?
The canonical SMILES for ethyl (2S)-2-[carbonochloridoyl(methyl)amino]-3-methylbutanoate is CCOC(=O)[C@H](C(C)C)N(C)C(=O)Cl.
What is the InChIKey of ethyl (2S)-2-[carbonochloridoyl(methyl)amino]-3-methylbutanoate?
The InChIKey is CISYAICWRKYWSD-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16ClNO3/c1-5-14-8(12)7(6(2)3)11(4)9(10)13/h6-7H,5H2,1-4H3/t7-/m0/s1.
What are the key properties of ethyl (2S)-2-[carbonochloridoyl(methyl)amino]-3-methylbutanoate?
ethyl (2S)-2-[carbonochloridoyl(methyl)amino]-3-methylbutanoate has a molecular weight of 221.68 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[carbonochloridoyl(methyl)amino]-3-methylbutanoate is sourced from PubChem (CID 134323287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).