2-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid

C14H23NO4S — CID 53484505

IUPAC2-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCC(C)(C)OC(=O)N1CC(SCC2(CC(=O)O)CC2)C1
InChIInChI=1S/C14H23NO4S/c1-13(2,3)19-12(18)15-7-10(8-15)20-9-14(4-5-14)6-11(16)17/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyTYBGLEYBTCSYJB-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.59
Rot. Bonds5

About 2-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 53484505) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID53484505
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Name2-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCC(C)(C)OC(=O)N1CC(SCC2(CC(=O)O)CC2)C1
InChIInChI=1S/C14H23NO4S/c1-13(2,3)19-12(18)15-7-10(8-15)20-9-14(4-5-14)6-11(16)17/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyTYBGLEYBTCSYJB-UHFFFAOYSA-N
XLogP2.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[[1-(bromomethyl)cyclopropyl]methoxy]azetidine-1-carboxylate
CID 155675607
tert-butyl 4-(cyclopropylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate
CID 177053161
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl 3-formylazetidine-1-carboxylate;ethane;hydrate
CID 156709755
tert-butyl (1R,5S)-6-fluoro-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175936343
tert-butyl 6-fluoro-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 146464347
2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid
CID 45073882
tert-butyl (1R,5S)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877871
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-amino-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 57257295
tert-butyl 3-[(1-cyclopropylcyclopropyl)methylamino]azetidine-1-carboxylate
CID 102672640

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid (CID 53484505) is 2-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid is CC(C)(C)OC(=O)N1CC(SCC2(CC(=O)O)CC2)C1.
What is the InChIKey of 2-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is TYBGLEYBTCSYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-13(2,3)19-12(18)15-7-10(8-15)20-9-14(4-5-14)6-11(16)17/h10H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 2-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 301.41 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 53484505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).