3-[tert-butyl(2-chloroprop-2-enyl)amino]propanoic acid

C10H18ClNO2 — CID 60834639

IUPAC3-[tert-butyl(2-chloroprop-2-enyl)amino]propanoic acid
SMILESC=C(Cl)CN(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C10H18ClNO2/c1-8(11)7-12(10(2,3)4)6-5-9(13)14/h1,5-7H2,2-4H3,(H,13,14)
InChIKeyMTVRPWFIIATJMT-UHFFFAOYSA-N
MW219.71 g/mol
LogP2.31
Rot. Bonds5

About 3-[tert-butyl(2-chloroprop-2-enyl)amino]propanoic acid

3-[tert-butyl(2-chloroprop-2-enyl)amino]propanoic acid (PubChem CID 60834639) has the molecular formula C10H18ClNO2 and a molecular weight of 219.71 g/mol. Its IUPAC name is 3-[tert-butyl(2-chloroprop-2-enyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(2-chloroprop-2-enyl)amino]propanoic acid
PubChem CID60834639
Molecular FormulaC10H18ClNO2
Molecular Weight219.71 g/mol
Exact Mass219.10
IUPAC Name3-[tert-butyl(2-chloroprop-2-enyl)amino]propanoic acid
SMILESC=C(Cl)CN(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C10H18ClNO2/c1-8(11)7-12(10(2,3)4)6-5-9(13)14/h1,5-7H2,2-4H3,(H,13,14)
InChIKeyMTVRPWFIIATJMT-UHFFFAOYSA-N
XLogP2.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.71
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(2-chloroprop-2-enyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl(2-chloroprop-2-enyl)amino]propanoic acid (CID 60834639) is 3-[tert-butyl(2-chloroprop-2-enyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl(2-chloroprop-2-enyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl(2-chloroprop-2-enyl)amino]propanoic acid is C=C(Cl)CN(CCC(=O)O)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl(2-chloroprop-2-enyl)amino]propanoic acid?
The InChIKey is MTVRPWFIIATJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO2/c1-8(11)7-12(10(2,3)4)6-5-9(13)14/h1,5-7H2,2-4H3,(H,13,14).
What are the key properties of 3-[tert-butyl(2-chloroprop-2-enyl)amino]propanoic acid?
3-[tert-butyl(2-chloroprop-2-enyl)amino]propanoic acid has a molecular weight of 219.71 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(2-chloroprop-2-enyl)amino]propanoic acid is sourced from PubChem (CID 60834639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).