ethyl 2-[(1-chloro-1-oxopropan-2-yl)amino]pentanoate

C10H18ClNO3 — CID 58903047

IUPACethyl 2-[(1-chloro-1-oxopropan-2-yl)amino]pentanoate
SMILESCCCC(NC(C)C(=O)Cl)C(=O)OCC
InChIInChI=1S/C10H18ClNO3/c1-4-6-8(10(14)15-5-2)12-7(3)9(11)13/h7-8,12H,4-6H2,1-3H3
InChIKeyLFWQOXJPTLYFLF-UHFFFAOYSA-N
MW235.71 g/mol
LogP1.46
Rot. Bonds7

About ethyl 2-[(1-chloro-1-oxopropan-2-yl)amino]pentanoate

ethyl 2-[(1-chloro-1-oxopropan-2-yl)amino]pentanoate (PubChem CID 58903047) has the molecular formula C10H18ClNO3 and a molecular weight of 235.71 g/mol. Its IUPAC name is ethyl 2-[(1-chloro-1-oxopropan-2-yl)amino]pentanoate.

Molecular Properties

Compound Nameethyl 2-[(1-chloro-1-oxopropan-2-yl)amino]pentanoate
PubChem CID58903047
Molecular FormulaC10H18ClNO3
Molecular Weight235.71 g/mol
Exact Mass235.10
IUPAC Nameethyl 2-[(1-chloro-1-oxopropan-2-yl)amino]pentanoate
SMILESCCCC(NC(C)C(=O)Cl)C(=O)OCC
InChIInChI=1S/C10H18ClNO3/c1-4-6-8(10(14)15-5-2)12-7(3)9(11)13/h7-8,12H,4-6H2,1-3H3
InChIKeyLFWQOXJPTLYFLF-UHFFFAOYSA-N
XLogP1.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2R)-1-ethoxy-1-oxopentan-2-yl]amino]propanoic acid
CID 41092480
2-[(1-ethoxy-1-oxopentan-2-yl)amino]propanoic acid
CID 13258848
ethyl (2S)-2-[[(2S)-3-oxobutan-2-yl]amino]pentanoate
CID 59838569
ethyl (2S)-2-[[(2S)-1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-1-oxopropan-2-yl]amino]pentanoate
CID 24758242
ethyl 2-(6-methylheptan-2-ylamino)pentanoate
CID 83041097
ethyl (2S)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate
CID 69028409
ethyl 2-(pent-4-en-2-ylamino)pentanoate
CID 115663777
ethyl 2-[(1-hydroxy-4-methylpentan-2-yl)amino]pentanoate
CID 83041514
(2R)-2-methylpentanoyl chloride
CID 7160703
ethyl 2-(phosphanylamino)pentanoate
CID 59113606
ethyl 2-(2-methylpropylamino)pentanoate
CID 61001695
ethyl 2-(propylamino)pentanoate
CID 21021838

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-chloro-1-oxopropan-2-yl)amino]pentanoate?
The IUPAC name of ethyl 2-[(1-chloro-1-oxopropan-2-yl)amino]pentanoate (CID 58903047) is ethyl 2-[(1-chloro-1-oxopropan-2-yl)amino]pentanoate.
What is the SMILES notation for ethyl 2-[(1-chloro-1-oxopropan-2-yl)amino]pentanoate?
The canonical SMILES for ethyl 2-[(1-chloro-1-oxopropan-2-yl)amino]pentanoate is CCCC(NC(C)C(=O)Cl)C(=O)OCC.
What is the InChIKey of ethyl 2-[(1-chloro-1-oxopropan-2-yl)amino]pentanoate?
The InChIKey is LFWQOXJPTLYFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO3/c1-4-6-8(10(14)15-5-2)12-7(3)9(11)13/h7-8,12H,4-6H2,1-3H3.
What are the key properties of ethyl 2-[(1-chloro-1-oxopropan-2-yl)amino]pentanoate?
ethyl 2-[(1-chloro-1-oxopropan-2-yl)amino]pentanoate has a molecular weight of 235.71 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-chloro-1-oxopropan-2-yl)amino]pentanoate is sourced from PubChem (CID 58903047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).