trans-(1R,2S)-2-[1-[(3-propan-2-yloxyphenyl)methyl]azetidin-3-yl]cyclopropane-1-carboxylic acid

C17H23NO3 — CID 166296635

IUPACtrans-(1R,2S)-2-[1-[(3-propan-2-yloxyphenyl)methyl]azetidin-3-yl]cyclopropane-1-carboxylic acid
SMILESCC(C)Oc1cccc(CN2CC([C@@H]3C[C@H]3C(=O)O)C2)c1
InChIInChI=1S/C17H23NO3/c1-11(2)21-14-5-3-4-12(6-14)8-18-9-13(10-18)15-7-16(15)17(19)20/h3-6,11,13,15-16H,7-10H2,1-2H3,(H,19,20)/t15-,16+/m0/s1
InChIKeyYQGQDOHJGKXLEP-JKSUJKDBSA-N
MW289.38 g/mol
LogP2.63
Rot. Bonds6

About trans-(1R,2S)-2-[1-[(3-propan-2-yloxyphenyl)methyl]azetidin-3-yl]cyclopropane-1-carboxylic acid

trans-(1R,2S)-2-[1-[(3-propan-2-yloxyphenyl)methyl]azetidin-3-yl]cyclopropane-1-carboxylic acid (PubChem CID 166296635) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is trans-(1R,2S)-2-[1-[(3-propan-2-yloxyphenyl)methyl]azetidin-3-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-2-[1-[(3-propan-2-yloxyphenyl)methyl]azetidin-3-yl]cyclopropane-1-carboxylic acid
PubChem CID166296635
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nametrans-(1R,2S)-2-[1-[(3-propan-2-yloxyphenyl)methyl]azetidin-3-yl]cyclopropane-1-carboxylic acid
SMILESCC(C)Oc1cccc(CN2CC([C@@H]3C[C@H]3C(=O)O)C2)c1
InChIInChI=1S/C17H23NO3/c1-11(2)21-14-5-3-4-12(6-14)8-18-9-13(10-18)15-7-16(15)17(19)20/h3-6,11,13,15-16H,7-10H2,1-2H3,(H,19,20)/t15-,16+/m0/s1
InChIKeyYQGQDOHJGKXLEP-JKSUJKDBSA-N
XLogP2.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(3-propan-2-yloxyphenyl)methyl]azetidin-3-yl]propanoic acid
CID 116684643
(3aR,6aS)-5-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660913
trans-(1R,2S)-2-[1-[(4-ethoxyphenyl)methyl]azetidin-3-yl]cyclopropane-1-carboxylic acid
CID 167963367
(2S,3aS,7aS)-1-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124682854
1-[(3-propan-2-yloxyphenyl)methyl]piperidin-4-ol
CID 51086648
4-methyl-5-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66213227
3-methyl-1-[(3-propan-2-yloxyphenyl)methyl]piperidin-4-amine
CID 79880248
(1S,5R,6R)-3-[[3-(2-methylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol
CID 137344488
4-[3-[(3-propan-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-yl]morpholine;dihydrochloride
CID 171671823
1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918664
2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155875929
3-amino-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107320746

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-[1-[(3-propan-2-yloxyphenyl)methyl]azetidin-3-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-2-[1-[(3-propan-2-yloxyphenyl)methyl]azetidin-3-yl]cyclopropane-1-carboxylic acid (CID 166296635) is trans-(1R,2S)-2-[1-[(3-propan-2-yloxyphenyl)methyl]azetidin-3-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-2-[1-[(3-propan-2-yloxyphenyl)methyl]azetidin-3-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-2-[1-[(3-propan-2-yloxyphenyl)methyl]azetidin-3-yl]cyclopropane-1-carboxylic acid is CC(C)Oc1cccc(CN2CC([C@@H]3C[C@H]3C(=O)O)C2)c1.
What is the InChIKey of trans-(1R,2S)-2-[1-[(3-propan-2-yloxyphenyl)methyl]azetidin-3-yl]cyclopropane-1-carboxylic acid?
The InChIKey is YQGQDOHJGKXLEP-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H23NO3/c1-11(2)21-14-5-3-4-12(6-14)8-18-9-13(10-18)15-7-16(15)17(19)20/h3-6,11,13,15-16H,7-10H2,1-2H3,(H,19,20)/t15-,16+/m0/s1.
What are the key properties of trans-(1R,2S)-2-[1-[(3-propan-2-yloxyphenyl)methyl]azetidin-3-yl]cyclopropane-1-carboxylic acid?
trans-(1R,2S)-2-[1-[(3-propan-2-yloxyphenyl)methyl]azetidin-3-yl]cyclopropane-1-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-[1-[(3-propan-2-yloxyphenyl)methyl]azetidin-3-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 166296635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).