(1-amino-2-hydroxybutan-2-yl) 2-chloroacetate

C6H12ClNO3 — CID 139625549

IUPAC(1-amino-2-hydroxybutan-2-yl) 2-chloroacetate
SMILESCCC(O)(CN)OC(=O)CCl
InChIInChI=1S/C6H12ClNO3/c1-2-6(10,4-8)11-5(9)3-7/h10H,2-4,8H2,1H3
InChIKeyZEHIGBIWSWYHIY-UHFFFAOYSA-N
MW181.62 g/mol
LogP-0.17
Rot. Bonds4

About (1-amino-2-hydroxybutan-2-yl) 2-chloroacetate

(1-amino-2-hydroxybutan-2-yl) 2-chloroacetate (PubChem CID 139625549) has the molecular formula C6H12ClNO3 and a molecular weight of 181.62 g/mol. Its IUPAC name is (1-amino-2-hydroxybutan-2-yl) 2-chloroacetate.

Molecular Properties

Compound Name(1-amino-2-hydroxybutan-2-yl) 2-chloroacetate
PubChem CID139625549
Molecular FormulaC6H12ClNO3
Molecular Weight181.62 g/mol
Exact Mass181.05
IUPAC Name(1-amino-2-hydroxybutan-2-yl) 2-chloroacetate
SMILESCCC(O)(CN)OC(=O)CCl
InChIInChI=1S/C6H12ClNO3/c1-2-6(10,4-8)11-5(9)3-7/h10H,2-4,8H2,1H3
InChIKeyZEHIGBIWSWYHIY-UHFFFAOYSA-N
XLogP-0.17
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.62
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-chloroacetate
CID 7751
[2-[(2-chloroacetyl)oxymethyl]-2-methylbutyl] 2-chloroacetate
CID 123591851
1,2-dichloropropan-2-yl 2-chloroacetate
CID 71346573
1,1,2-trichloroethyl 2-chloroacetate
CID 87348132
1,3-diamino-2-ethoxypropan-2-ol
CID 174780599
1,3-diamino-2-methoxypropan-2-ol
CID 163826611
sodium;dodecyl 2-chloroacetate;hydride
CID 175130022
(2-chloroacetyl) 2-chloroacetate
CID 10946
1,1-dihydroxypropyl propanoate
CID 140990994
trimethylplumbyl 2-chloroacetate
CID 16683416
tert-butyl (2R)-2-(aminomethyl)-2-methylbutanoate
CID 124571858
N'-(2-aminoethyl)ethane-1,2-diamine;1,1-dihydroxypropyl carbamate
CID 19868755

Frequently Asked Questions

What is the IUPAC name of (1-amino-2-hydroxybutan-2-yl) 2-chloroacetate?
The IUPAC name of (1-amino-2-hydroxybutan-2-yl) 2-chloroacetate (CID 139625549) is (1-amino-2-hydroxybutan-2-yl) 2-chloroacetate.
What is the SMILES notation for (1-amino-2-hydroxybutan-2-yl) 2-chloroacetate?
The canonical SMILES for (1-amino-2-hydroxybutan-2-yl) 2-chloroacetate is CCC(O)(CN)OC(=O)CCl.
What is the InChIKey of (1-amino-2-hydroxybutan-2-yl) 2-chloroacetate?
The InChIKey is ZEHIGBIWSWYHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClNO3/c1-2-6(10,4-8)11-5(9)3-7/h10H,2-4,8H2,1H3.
What are the key properties of (1-amino-2-hydroxybutan-2-yl) 2-chloroacetate?
(1-amino-2-hydroxybutan-2-yl) 2-chloroacetate has a molecular weight of 181.62 g/mol, XLogP of -0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-2-hydroxybutan-2-yl) 2-chloroacetate is sourced from PubChem (CID 139625549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).