ethyl 2-(3-chloropropanoylamino)-3-methylpentanoate

C11H20ClNO3 — CID 82110698

IUPACethyl 2-(3-chloropropanoylamino)-3-methylpentanoate
SMILESCCOC(=O)C(NC(=O)CCCl)C(C)CC
InChIInChI=1S/C11H20ClNO3/c1-4-8(3)10(11(15)16-5-2)13-9(14)6-7-12/h8,10H,4-7H2,1-3H3,(H,13,14)
InChIKeyHLXMXCCECOPBMI-UHFFFAOYSA-N
MW249.74 g/mol
LogP1.71
Rot. Bonds7

About ethyl 2-(3-chloropropanoylamino)-3-methylpentanoate

ethyl 2-(3-chloropropanoylamino)-3-methylpentanoate (PubChem CID 82110698) has the molecular formula C11H20ClNO3 and a molecular weight of 249.74 g/mol. Its IUPAC name is ethyl 2-(3-chloropropanoylamino)-3-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-(3-chloropropanoylamino)-3-methylpentanoate
PubChem CID82110698
Molecular FormulaC11H20ClNO3
Molecular Weight249.74 g/mol
Exact Mass249.11
IUPAC Nameethyl 2-(3-chloropropanoylamino)-3-methylpentanoate
SMILESCCOC(=O)C(NC(=O)CCCl)C(C)CC
InChIInChI=1S/C11H20ClNO3/c1-4-8(3)10(11(15)16-5-2)13-9(14)6-7-12/h8,10H,4-7H2,1-3H3,(H,13,14)
InChIKeyHLXMXCCECOPBMI-UHFFFAOYSA-N
XLogP1.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(butanoylamino)-3-hydroxybutanoate
CID 89093680
2-(4-chlorobutanoylamino)-3-methylpentanoic acid
CID 3503073
ethyl 3-methyl-2-(propoxycarbonylamino)pentanoate
CID 6424721
ethyl (2R,3R)-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-methylpentanoate
CID 95782318
propyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate
CID 97170653
3-chloro-N-pentan-3-ylpropanamide
CID 16783824
diethyl 2-(butanoylamino)propanedioate
CID 13130446
butyl 2-(5-chloropentanoylamino)-3-methylbutanoate
CID 91696229
methyl (2S,3S)-2-(3-cyanopropanoylamino)-3-methylpentanoate
CID 100927698
2-(3-chloropropanoylamino)propanamide
CID 43545572
(2R,3S)-2-[(2-chloroacetyl)amino]-3-methylpentanoate
CID 86308194
(2S,3S)-3-methyl-2-(pentadecanoylamino)pentanoic acid
CID 10196275

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloropropanoylamino)-3-methylpentanoate?
The IUPAC name of ethyl 2-(3-chloropropanoylamino)-3-methylpentanoate (CID 82110698) is ethyl 2-(3-chloropropanoylamino)-3-methylpentanoate.
What is the SMILES notation for ethyl 2-(3-chloropropanoylamino)-3-methylpentanoate?
The canonical SMILES for ethyl 2-(3-chloropropanoylamino)-3-methylpentanoate is CCOC(=O)C(NC(=O)CCCl)C(C)CC.
What is the InChIKey of ethyl 2-(3-chloropropanoylamino)-3-methylpentanoate?
The InChIKey is HLXMXCCECOPBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO3/c1-4-8(3)10(11(15)16-5-2)13-9(14)6-7-12/h8,10H,4-7H2,1-3H3,(H,13,14).
What are the key properties of ethyl 2-(3-chloropropanoylamino)-3-methylpentanoate?
ethyl 2-(3-chloropropanoylamino)-3-methylpentanoate has a molecular weight of 249.74 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloropropanoylamino)-3-methylpentanoate is sourced from PubChem (CID 82110698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).