3-[(1S,3S)-3-amino-2,2-dimethylcyclobutyl]propanoic acid

C9H17NO2 — CID 124656122

IUPAC3-[(1S,3S)-3-amino-2,2-dimethylcyclobutyl]propanoic acid
SMILESCC1(C)[C@@H](CCC(=O)O)C[C@@H]1N
InChIInChI=1S/C9H17NO2/c1-9(2)6(5-7(9)10)3-4-8(11)12/h6-7H,3-5,10H2,1-2H3,(H,11,12)/t6-,7-/m0/s1
InChIKeyIFSZZMXHEGRJAQ-BQBZGAKWSA-N
MW171.24 g/mol
LogP1.22
Rot. Bonds3

About 3-[(1S,3S)-3-amino-2,2-dimethylcyclobutyl]propanoic acid

3-[(1S,3S)-3-amino-2,2-dimethylcyclobutyl]propanoic acid (PubChem CID 124656122) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-[(1S,3S)-3-amino-2,2-dimethylcyclobutyl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,3S)-3-amino-2,2-dimethylcyclobutyl]propanoic acid
PubChem CID124656122
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name3-[(1S,3S)-3-amino-2,2-dimethylcyclobutyl]propanoic acid
SMILESCC1(C)[C@@H](CCC(=O)O)C[C@@H]1N
InChIInChI=1S/C9H17NO2/c1-9(2)6(5-7(9)10)3-4-8(11)12/h6-7H,3-5,10H2,1-2H3,(H,11,12)/t6-,7-/m0/s1
InChIKeyIFSZZMXHEGRJAQ-BQBZGAKWSA-N
XLogP1.22
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1R,3R)-3-amino-2,2-dimethylcyclobutyl]propanoic acid
CID 124656123
3-(3-amino-2,2-dimethylcyclobutyl)propanoic acid
CID 73094410
3-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]propanoic acid
CID 40551373
3-(3-aminocyclobutyl)propanoic acid
CID 136574712
3-[2-(2,2-difluorocyclopropyl)ethyl]-2,2-dimethylcyclobutan-1-amine
CID 164660233
3-(2,2-dichlorocyclopropyl)propanoic acid
CID 122163708
3-(6-methyl-6-azaspiro[2.5]octan-2-yl)propanoic acid
CID 84667807
3-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid
CID 14779202
3-(4,4-dimethylcyclohexyl)propanoic acid
CID 161463484
3-[(4S,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]propanoic acid
CID 14705273
3-(4-amino-1-methylpyrrolidin-3-yl)propanoic acid
CID 105435135
3-(1,4-dimethyl-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl)propanoic acid
CID 42640490

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3S)-3-amino-2,2-dimethylcyclobutyl]propanoic acid?
The IUPAC name of 3-[(1S,3S)-3-amino-2,2-dimethylcyclobutyl]propanoic acid (CID 124656122) is 3-[(1S,3S)-3-amino-2,2-dimethylcyclobutyl]propanoic acid.
What is the SMILES notation for 3-[(1S,3S)-3-amino-2,2-dimethylcyclobutyl]propanoic acid?
The canonical SMILES for 3-[(1S,3S)-3-amino-2,2-dimethylcyclobutyl]propanoic acid is CC1(C)[C@@H](CCC(=O)O)C[C@@H]1N.
What is the InChIKey of 3-[(1S,3S)-3-amino-2,2-dimethylcyclobutyl]propanoic acid?
The InChIKey is IFSZZMXHEGRJAQ-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H17NO2/c1-9(2)6(5-7(9)10)3-4-8(11)12/h6-7H,3-5,10H2,1-2H3,(H,11,12)/t6-,7-/m0/s1.
What are the key properties of 3-[(1S,3S)-3-amino-2,2-dimethylcyclobutyl]propanoic acid?
3-[(1S,3S)-3-amino-2,2-dimethylcyclobutyl]propanoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3S)-3-amino-2,2-dimethylcyclobutyl]propanoic acid is sourced from PubChem (CID 124656122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).