2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(oxolan-2-ylmethylsulfanyl)azetidin-3-yl]acetic acid

C15H25NO5S — CID 107141297

IUPAC2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(oxolan-2-ylmethylsulfanyl)azetidin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CC(CC(=O)O)(SCC2CCCO2)C1
InChIInChI=1S/C15H25NO5S/c1-14(2,3)21-13(19)16-9-15(10-16,7-12(17)18)22-8-11-5-4-6-20-11/h11H,4-10H2,1-3H3,(H,17,18)
InChIKeyAGEMTLMUJCUEBK-UHFFFAOYSA-N
MW331.43 g/mol
LogP2.36
Rot. Bonds5

About 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(oxolan-2-ylmethylsulfanyl)azetidin-3-yl]acetic acid

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(oxolan-2-ylmethylsulfanyl)azetidin-3-yl]acetic acid (PubChem CID 107141297) has the molecular formula C15H25NO5S and a molecular weight of 331.43 g/mol. Its IUPAC name is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(oxolan-2-ylmethylsulfanyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(oxolan-2-ylmethylsulfanyl)azetidin-3-yl]acetic acid
PubChem CID107141297
Molecular FormulaC15H25NO5S
Molecular Weight331.43 g/mol
Exact Mass331.15
IUPAC Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(oxolan-2-ylmethylsulfanyl)azetidin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CC(CC(=O)O)(SCC2CCCO2)C1
InChIInChI=1S/C15H25NO5S/c1-14(2,3)21-13(19)16-9-15(10-16,7-12(17)18)22-8-11-5-4-6-20-11/h11H,4-10H2,1-3H3,(H,17,18)
InChIKeyAGEMTLMUJCUEBK-UHFFFAOYSA-N
XLogP2.36
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(oxolan-2-ylmethylsulfanyl)azetidin-3-yl]acetic acid with MolForge

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Related Compounds

2-[3-(2-methoxy-2-oxoethyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107141106
tert-butyl (3R,4R)-3-hydroxy-4-(oxolan-2-ylmethylsulfanyl)pyrrolidine-1-carboxylate
CID 126847601
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-2-yl]acetic acid
CID 177337580
tert-butyl 6-(oxolan-2-ylmethylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238502
tert-butyl 4-[[(2R)-oxolan-2-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 41242425
2-[3-(4-chlorophenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107141026
tert-butyl 4-oxo-3-[2-(oxolan-2-yl)ethyl]piperidine-1-carboxylate
CID 114451455
tert-butyl (3S)-3-methoxy-4-(oxolan-2-ylmethylamino)pyrrolidine-1-carboxylate
CID 107244852
2-[3-(2-hydroxyphenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107141173
2-[3-(2-methylmorpholin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107141431
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-piperidin-1-ylazetidin-3-yl]acetic acid
CID 107141436
2-[3-(2-methoxyethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107140750

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(oxolan-2-ylmethylsulfanyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(oxolan-2-ylmethylsulfanyl)azetidin-3-yl]acetic acid (CID 107141297) is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(oxolan-2-ylmethylsulfanyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(oxolan-2-ylmethylsulfanyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(oxolan-2-ylmethylsulfanyl)azetidin-3-yl]acetic acid is CC(C)(C)OC(=O)N1CC(CC(=O)O)(SCC2CCCO2)C1.
What is the InChIKey of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(oxolan-2-ylmethylsulfanyl)azetidin-3-yl]acetic acid?
The InChIKey is AGEMTLMUJCUEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5S/c1-14(2,3)21-13(19)16-9-15(10-16,7-12(17)18)22-8-11-5-4-6-20-11/h11H,4-10H2,1-3H3,(H,17,18).
What are the key properties of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(oxolan-2-ylmethylsulfanyl)azetidin-3-yl]acetic acid?
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(oxolan-2-ylmethylsulfanyl)azetidin-3-yl]acetic acid has a molecular weight of 331.43 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(oxolan-2-ylmethylsulfanyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 107141297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).