trans-(1R,2S)-2-[1-[(4-ethoxyphenyl)methyl]azetidin-3-yl]cyclopropane-1-carboxylic acid

C16H21NO3 — CID 167963367

IUPACtrans-(1R,2S)-2-[1-[(4-ethoxyphenyl)methyl]azetidin-3-yl]cyclopropane-1-carboxylic acid
SMILESCCOc1ccc(CN2CC([C@@H]3C[C@H]3C(=O)O)C2)cc1
InChIInChI=1S/C16H21NO3/c1-2-20-13-5-3-11(4-6-13)8-17-9-12(10-17)14-7-15(14)16(18)19/h3-6,12,14-15H,2,7-10H2,1H3,(H,18,19)/t14-,15+/m0/s1
InChIKeyZUPZQUNMHCJCQC-LSDHHAIUSA-N
MW275.35 g/mol
LogP2.24
Rot. Bonds6

About trans-(1R,2S)-2-[1-[(4-ethoxyphenyl)methyl]azetidin-3-yl]cyclopropane-1-carboxylic acid

trans-(1R,2S)-2-[1-[(4-ethoxyphenyl)methyl]azetidin-3-yl]cyclopropane-1-carboxylic acid (PubChem CID 167963367) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is trans-(1R,2S)-2-[1-[(4-ethoxyphenyl)methyl]azetidin-3-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-2-[1-[(4-ethoxyphenyl)methyl]azetidin-3-yl]cyclopropane-1-carboxylic acid
PubChem CID167963367
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nametrans-(1R,2S)-2-[1-[(4-ethoxyphenyl)methyl]azetidin-3-yl]cyclopropane-1-carboxylic acid
SMILESCCOc1ccc(CN2CC([C@@H]3C[C@H]3C(=O)O)C2)cc1
InChIInChI=1S/C16H21NO3/c1-2-20-13-5-3-11(4-6-13)8-17-9-12(10-17)14-7-15(14)16(18)19/h3-6,12,14-15H,2,7-10H2,1H3,(H,18,19)/t14-,15+/m0/s1
InChIKeyZUPZQUNMHCJCQC-LSDHHAIUSA-N
XLogP2.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-[1-[(4-ethoxyphenyl)methyl]azetidin-3-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-2-[1-[(4-ethoxyphenyl)methyl]azetidin-3-yl]cyclopropane-1-carboxylic acid (CID 167963367) is trans-(1R,2S)-2-[1-[(4-ethoxyphenyl)methyl]azetidin-3-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-2-[1-[(4-ethoxyphenyl)methyl]azetidin-3-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-2-[1-[(4-ethoxyphenyl)methyl]azetidin-3-yl]cyclopropane-1-carboxylic acid is CCOc1ccc(CN2CC([C@@H]3C[C@H]3C(=O)O)C2)cc1.
What is the InChIKey of trans-(1R,2S)-2-[1-[(4-ethoxyphenyl)methyl]azetidin-3-yl]cyclopropane-1-carboxylic acid?
The InChIKey is ZUPZQUNMHCJCQC-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-20-13-5-3-11(4-6-13)8-17-9-12(10-17)14-7-15(14)16(18)19/h3-6,12,14-15H,2,7-10H2,1H3,(H,18,19)/t14-,15+/m0/s1.
What are the key properties of trans-(1R,2S)-2-[1-[(4-ethoxyphenyl)methyl]azetidin-3-yl]cyclopropane-1-carboxylic acid?
trans-(1R,2S)-2-[1-[(4-ethoxyphenyl)methyl]azetidin-3-yl]cyclopropane-1-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.24, 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-[(4-ethoxyphenyl)methyl]azetidin-3-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 167963367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).