1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid

C23H34N2O3 — CID 118290753

IUPAC1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESCOCC1(CN[C@@H]2C[C@H]2c2ccccc2)CCN(CC2(C(=O)O)CCC2)CC1
InChIInChI=1S/C23H34N2O3/c1-28-17-22(15-24-20-14-19(20)18-6-3-2-4-7-18)10-12-25(13-11-22)16-23(21(26)27)8-5-9-23/h2-4,6-7,19-20,24H,5,8-17H2,1H3,(H,26,27)/t19-,20+/m0/s1
InChIKeyWBPWDDPSYSUQJA-VQTJNVASSA-N
MW386.54 g/mol
LogP3.12
Rot. Bonds9

About 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid

1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid (PubChem CID 118290753) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
PubChem CID118290753
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC Name1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESCOCC1(CN[C@@H]2C[C@H]2c2ccccc2)CCN(CC2(C(=O)O)CCC2)CC1
InChIInChI=1S/C23H34N2O3/c1-28-17-22(15-24-20-14-19(20)18-6-3-2-4-7-18)10-12-25(13-11-22)16-23(21(26)27)8-5-9-23/h2-4,6-7,19-20,24H,5,8-17H2,1H3,(H,26,27)/t19-,20+/m0/s1
InChIKeyWBPWDDPSYSUQJA-VQTJNVASSA-N
XLogP3.12
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid (CID 118290753) is 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid is COCC1(CN[C@@H]2C[C@H]2c2ccccc2)CCN(CC2(C(=O)O)CCC2)CC1.
What is the InChIKey of 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is WBPWDDPSYSUQJA-VQTJNVASSA-N. The full InChI is InChI=1S/C23H34N2O3/c1-28-17-22(15-24-20-14-19(20)18-6-3-2-4-7-18)10-12-25(13-11-22)16-23(21(26)27)8-5-9-23/h2-4,6-7,19-20,24H,5,8-17H2,1H3,(H,26,27)/t19-,20+/m0/s1.
What are the key properties of 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 386.54 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 118290753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).