2,2-dimethylpropyl (2S)-4-hydroxyazetidine-2-carboxylate

C9H17NO3 — CID 12039822

IUPAC2,2-dimethylpropyl (2S)-4-hydroxyazetidine-2-carboxylate
SMILESCC(C)(C)COC(=O)[C@@H]1CC(O)N1
InChIInChI=1S/C9H17NO3/c1-9(2,3)5-13-8(12)6-4-7(11)10-6/h6-7,10-11H,4-5H2,1-3H3/t6-,7?/m0/s1
InChIKeyDXFHZKBTQGFKHK-PKPIPKONSA-N
MW187.24 g/mol
LogP0.26
Rot. Bonds2

About 2,2-dimethylpropyl (2S)-4-hydroxyazetidine-2-carboxylate

2,2-dimethylpropyl (2S)-4-hydroxyazetidine-2-carboxylate (PubChem CID 12039822) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S)-4-hydroxyazetidine-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl (2S)-4-hydroxyazetidine-2-carboxylate
PubChem CID12039822
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name2,2-dimethylpropyl (2S)-4-hydroxyazetidine-2-carboxylate
SMILESCC(C)(C)COC(=O)[C@@H]1CC(O)N1
InChIInChI=1S/C9H17NO3/c1-9(2,3)5-13-8(12)6-4-7(11)10-6/h6-7,10-11H,4-5H2,1-3H3/t6-,7?/m0/s1
InChIKeyDXFHZKBTQGFKHK-PKPIPKONSA-N
XLogP0.26
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

bis(2,2-dimethylpropyl) 5,6-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141232359
ethyl 5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 123893678
diethyl pyrrolidine-2,5-dicarboxylate
CID 13228037
2,2-dimethylpropyl acetate
CID 13552
ethyl (2S)-5-aminopyrrolidine-2-carboxylate
CID 118106276
(2S,4S)-4-amino-2-(2,2-dimethylpropoxycarbonyl)pyrrolidine-1-carboxylic acid
CID 170339024
bis(2,2-dimethylpropyl) 7,8-dioxabicyclo[4.2.0]octane-2,3-dicarboxylate
CID 139914231
ethyl 4-tert-butylpyrrolidine-2-carboxylate
CID 172520224
2,2-dimethylpropyl carboniodidate
CID 71320370
2,2-dimethylpropyl 2-methoxyacetate
CID 542358
bis(2,2-dimethylpropyl) (Z)-but-2-enedioate
CID 87865540
ethyl 4-ethylpyrrolidine-2-carboxylate;hydrochloride
CID 42614259

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (2S)-4-hydroxyazetidine-2-carboxylate?
The IUPAC name of 2,2-dimethylpropyl (2S)-4-hydroxyazetidine-2-carboxylate (CID 12039822) is 2,2-dimethylpropyl (2S)-4-hydroxyazetidine-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl (2S)-4-hydroxyazetidine-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl (2S)-4-hydroxyazetidine-2-carboxylate is CC(C)(C)COC(=O)[C@@H]1CC(O)N1.
What is the InChIKey of 2,2-dimethylpropyl (2S)-4-hydroxyazetidine-2-carboxylate?
The InChIKey is DXFHZKBTQGFKHK-PKPIPKONSA-N. The full InChI is InChI=1S/C9H17NO3/c1-9(2,3)5-13-8(12)6-4-7(11)10-6/h6-7,10-11H,4-5H2,1-3H3/t6-,7?/m0/s1.
What are the key properties of 2,2-dimethylpropyl (2S)-4-hydroxyazetidine-2-carboxylate?
2,2-dimethylpropyl (2S)-4-hydroxyazetidine-2-carboxylate has a molecular weight of 187.24 g/mol, XLogP of 0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl (2S)-4-hydroxyazetidine-2-carboxylate is sourced from PubChem (CID 12039822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).