2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetic acid

C21H30N2O2 — CID 153073506

IUPAC2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetic acid
SMILESCN1CC(CC(=O)O)(N2CCC(C[C@@H]3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C21H30N2O2/c1-22-14-21(15-22,13-20(24)25)23-9-7-16(8-10-23)11-18-12-19(18)17-5-3-2-4-6-17/h2-6,16,18-19H,7-15H2,1H3,(H,24,25)/t18-,19?/m1/s1
InChIKeyVLVCIBIZLSMQLC-MRTLOADZSA-N
MW342.48 g/mol
LogP3.05
Rot. Bonds6

About 2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetic acid

2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetic acid (PubChem CID 153073506) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetic acid
PubChem CID153073506
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetic acid
SMILESCN1CC(CC(=O)O)(N2CCC(C[C@@H]3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C21H30N2O2/c1-22-14-21(15-22,13-20(24)25)23-9-7-16(8-10-23)11-18-12-19(18)17-5-3-2-4-6-17/h2-6,16,18-19H,7-15H2,1H3,(H,24,25)/t18-,19?/m1/s1
InChIKeyVLVCIBIZLSMQLC-MRTLOADZSA-N
XLogP3.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetic acid (CID 153073506) is 2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetic acid is CN1CC(CC(=O)O)(N2CCC(C[C@@H]3CC3c3ccccc3)CC2)C1.
What is the InChIKey of 2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetic acid?
The InChIKey is VLVCIBIZLSMQLC-MRTLOADZSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-22-14-21(15-22,13-20(24)25)23-9-7-16(8-10-23)11-18-12-19(18)17-5-3-2-4-6-17/h2-6,16,18-19H,7-15H2,1H3,(H,24,25)/t18-,19?/m1/s1.
What are the key properties of 2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetic acid?
2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetic acid has a molecular weight of 342.48 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 153073506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).