tert-butyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate

C9H16ClNO4 — CID 174668046

IUPACtert-butyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate
SMILESCC(C)(C)OC(=O)C(CO)NC(=O)CCl
InChIInChI=1S/C9H16ClNO4/c1-9(2,3)15-8(14)6(5-12)11-7(13)4-10/h6,12H,4-5H2,1-3H3,(H,11,13)
InChIKeyOLJQEFWMSCGOML-UHFFFAOYSA-N
MW237.68 g/mol
LogP0.04
Rot. Bonds4

About tert-butyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate

tert-butyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate (PubChem CID 174668046) has the molecular formula C9H16ClNO4 and a molecular weight of 237.68 g/mol. Its IUPAC name is tert-butyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate.

Molecular Properties

Compound Nametert-butyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate
PubChem CID174668046
Molecular FormulaC9H16ClNO4
Molecular Weight237.68 g/mol
Exact Mass237.08
IUPAC Nametert-butyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate
SMILESCC(C)(C)OC(=O)C(CO)NC(=O)CCl
InChIInChI=1S/C9H16ClNO4/c1-9(2,3)15-8(14)6(5-12)11-7(13)4-10/h6,12H,4-5H2,1-3H3,(H,11,13)
InChIKeyOLJQEFWMSCGOML-UHFFFAOYSA-N
XLogP0.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.68
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate
CID 43311461
tert-butyl (2S)-3-hydroxy-2-(methylamino)propanoate
CID 142791609
tert-butyl 2-(ethylamino)-3-hydroxypropanoate
CID 146238971
CID 88977246
CID 88977246
tert-butyl 2-[[2-[(2-chloroacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoate
CID 175548223
tert-butyl (2S)-2-(3-hydroxypropanoylamino)-4-methylpentanoate
CID 10753776
tert-butyl (2S,5S)-5-chloro-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 73294082
tert-butyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoate
CID 91979566
3-hydroxy-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoic acid
CID 174909049
tert-butyl N-[(2S)-1-(2-aminoethylamino)-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 10800508
tert-butyl 2-acetamidobutanoate
CID 14390034
ditert-butyl (2S)-2-(2-hydroxyethylamino)butanedioate
CID 86629018

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate?
The IUPAC name of tert-butyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate (CID 174668046) is tert-butyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate.
What is the SMILES notation for tert-butyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate?
The canonical SMILES for tert-butyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate is CC(C)(C)OC(=O)C(CO)NC(=O)CCl.
What is the InChIKey of tert-butyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate?
The InChIKey is OLJQEFWMSCGOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO4/c1-9(2,3)15-8(14)6(5-12)11-7(13)4-10/h6,12H,4-5H2,1-3H3,(H,11,13).
What are the key properties of tert-butyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate?
tert-butyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate has a molecular weight of 237.68 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate is sourced from PubChem (CID 174668046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).