tert-butyl (2R)-3-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]-2-hydroxy-2-methylpropanoate

C13H21Cl2NO4 — CID 97308976

IUPACtert-butyl (2R)-3-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]-2-hydroxy-2-methylpropanoate
SMILESCC(C)(C)OC(=O)[C@](C)(O)CNC(=O)[C@@]1(C)CC1(Cl)Cl
InChIInChI=1S/C13H21Cl2NO4/c1-10(2,3)20-9(18)12(5,19)7-16-8(17)11(4)6-13(11,14)15/h19H,6-7H2,1-5H3,(H,16,17)/t11-,12-/m1/s1
InChIKeyAAIXZVUTGAXBNS-VXGBXAGGSA-N
MW326.22 g/mol
LogP1.78
Rot. Bonds4

About tert-butyl (2R)-3-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]-2-hydroxy-2-methylpropanoate

tert-butyl (2R)-3-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]-2-hydroxy-2-methylpropanoate (PubChem CID 97308976) has the molecular formula C13H21Cl2NO4 and a molecular weight of 326.22 g/mol. Its IUPAC name is tert-butyl (2R)-3-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl (2R)-3-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]-2-hydroxy-2-methylpropanoate
PubChem CID97308976
Molecular FormulaC13H21Cl2NO4
Molecular Weight326.22 g/mol
Exact Mass325.08
IUPAC Nametert-butyl (2R)-3-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]-2-hydroxy-2-methylpropanoate
SMILESCC(C)(C)OC(=O)[C@](C)(O)CNC(=O)[C@@]1(C)CC1(Cl)Cl
InChIInChI=1S/C13H21Cl2NO4/c1-10(2,3)20-9(18)12(5,19)7-16-8(17)11(4)6-13(11,14)15/h19H,6-7H2,1-5H3,(H,16,17)/t11-,12-/m1/s1
InChIKeyAAIXZVUTGAXBNS-VXGBXAGGSA-N
XLogP1.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-3-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]-2-hydroxy-2-methylpropanoate?
The IUPAC name of tert-butyl (2R)-3-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]-2-hydroxy-2-methylpropanoate (CID 97308976) is tert-butyl (2R)-3-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for tert-butyl (2R)-3-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]-2-hydroxy-2-methylpropanoate?
The canonical SMILES for tert-butyl (2R)-3-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]-2-hydroxy-2-methylpropanoate is CC(C)(C)OC(=O)[C@](C)(O)CNC(=O)[C@@]1(C)CC1(Cl)Cl.
What is the InChIKey of tert-butyl (2R)-3-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]-2-hydroxy-2-methylpropanoate?
The InChIKey is AAIXZVUTGAXBNS-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H21Cl2NO4/c1-10(2,3)20-9(18)12(5,19)7-16-8(17)11(4)6-13(11,14)15/h19H,6-7H2,1-5H3,(H,16,17)/t11-,12-/m1/s1.
What are the key properties of tert-butyl (2R)-3-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]-2-hydroxy-2-methylpropanoate?
tert-butyl (2R)-3-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]-2-hydroxy-2-methylpropanoate has a molecular weight of 326.22 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-3-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 97308976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).