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

C21H31N3O2 — CID 118297928

IUPAC2-[1-ethyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetic acid
SMILESCCN1CC(CC(=O)O)(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C21H31N3O2/c1-2-23-14-21(15-23,13-20(25)26)24-10-8-17(9-11-24)22-19-12-18(19)16-6-4-3-5-7-16/h3-7,17-19,22H,2,8-15H2,1H3,(H,25,26)/t18?,19-/m1/s1
InChIKeyCBQUUHSDOMDECC-MUMRKEEXSA-N
MW357.50 g/mol
LogP2.15
Rot. Bonds7

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

2-[1-ethyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetic acid (PubChem CID 118297928) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 2-[1-ethyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-ethyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetic acid
PubChem CID118297928
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name2-[1-ethyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetic acid
SMILESCCN1CC(CC(=O)O)(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C21H31N3O2/c1-2-23-14-21(15-23,13-20(25)26)24-10-8-17(9-11-24)22-19-12-18(19)16-6-4-3-5-7-16/h3-7,17-19,22H,2,8-15H2,1H3,(H,25,26)/t18?,19-/m1/s1
InChIKeyCBQUUHSDOMDECC-MUMRKEEXSA-N
XLogP2.15
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(3,3,3-trifluoropropyl)azetidin-3-yl]acetic acid
CID 118292440
Incb-059872
CID 118290753
US9994546, Example 130
CID 118297937
US9670210, Example 68 1-{[4-(methoxymethyl)-4-(1-{[(1R,2S)-2-phenylcyclopropyl]amino}ethyl)piperidin-1-yl]methyl}cyclobutanecarboxylic acid
CID 118290924
US9994546, Example 52
CID 118292324
US9994546, Example 51
CID 118292333
US9994546, Example 5
CID 118292437
US9994546, Example 50
CID 118292475
US9994546, Example 54
CID 118297846
US9994546, Example 55
CID 118297869
US9994546, Example 95
CID 118297903
US9994546, Example 105
CID 118297913

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-ethyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetic acid (CID 118297928) is 2-[1-ethyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-ethyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-ethyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetic acid is CCN1CC(CC(=O)O)(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)C1.
What is the InChIKey of 2-[1-ethyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetic acid?
The InChIKey is CBQUUHSDOMDECC-MUMRKEEXSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-2-23-14-21(15-23,13-20(25)26)24-10-8-17(9-11-24)22-19-12-18(19)16-6-4-3-5-7-16/h3-7,17-19,22H,2,8-15H2,1H3,(H,25,26)/t18?,19-/m1/s1.
What are the key properties of 2-[1-ethyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetic acid?
2-[1-ethyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetic acid has a molecular weight of 357.50 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 118297928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).