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

C24H36N2O3 — CID 118290924

IUPAC1-[[4-(methoxymethyl)-4-[1-[[(1R,2S)-2-phenylcyclopropyl]amino]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESCOCC1(C(C)N[C@@H]2C[C@H]2c2ccccc2)CCN(CC2(C(=O)O)CCC2)CC1
InChIInChI=1S/C24H36N2O3/c1-18(25-21-15-20(21)19-7-4-3-5-8-19)24(17-29-2)11-13-26(14-12-24)16-23(22(27)28)9-6-10-23/h3-5,7-8,18,20-21,25H,6,9-17H2,1-2H3,(H,27,28)/t18?,20-,21+/m0/s1
InChIKeyNKYSMFSRMSTFJE-QYAPWVIVSA-N
MW400.56 g/mol
LogP3.50
Rot. Bonds9

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

1-[[4-(methoxymethyl)-4-[1-[[(1R,2S)-2-phenylcyclopropyl]amino]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid (PubChem CID 118290924) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is 1-[[4-(methoxymethyl)-4-[1-[[(1R,2S)-2-phenylcyclopropyl]amino]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(methoxymethyl)-4-[1-[[(1R,2S)-2-phenylcyclopropyl]amino]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
PubChem CID118290924
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC Name1-[[4-(methoxymethyl)-4-[1-[[(1R,2S)-2-phenylcyclopropyl]amino]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESCOCC1(C(C)N[C@@H]2C[C@H]2c2ccccc2)CCN(CC2(C(=O)O)CCC2)CC1
InChIInChI=1S/C24H36N2O3/c1-18(25-21-15-20(21)19-7-4-3-5-8-19)24(17-29-2)11-13-26(14-12-24)16-23(22(27)28)9-6-10-23/h3-5,7-8,18,20-21,25H,6,9-17H2,1-2H3,(H,27,28)/t18?,20-,21+/m0/s1
InChIKeyNKYSMFSRMSTFJE-QYAPWVIVSA-N
XLogP3.50
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 53.50
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-[1-[[(1R,2S)-2-phenylcyclopropyl]amino]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[4-(methoxymethyl)-4-[1-[[(1R,2S)-2-phenylcyclopropyl]amino]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid (CID 118290924) is 1-[[4-(methoxymethyl)-4-[1-[[(1R,2S)-2-phenylcyclopropyl]amino]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-(methoxymethyl)-4-[1-[[(1R,2S)-2-phenylcyclopropyl]amino]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[4-(methoxymethyl)-4-[1-[[(1R,2S)-2-phenylcyclopropyl]amino]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid is COCC1(C(C)N[C@@H]2C[C@H]2c2ccccc2)CCN(CC2(C(=O)O)CCC2)CC1.
What is the InChIKey of 1-[[4-(methoxymethyl)-4-[1-[[(1R,2S)-2-phenylcyclopropyl]amino]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is NKYSMFSRMSTFJE-QYAPWVIVSA-N. The full InChI is InChI=1S/C24H36N2O3/c1-18(25-21-15-20(21)19-7-4-3-5-8-19)24(17-29-2)11-13-26(14-12-24)16-23(22(27)28)9-6-10-23/h3-5,7-8,18,20-21,25H,6,9-17H2,1-2H3,(H,27,28)/t18?,20-,21+/m0/s1.
What are the key properties of 1-[[4-(methoxymethyl)-4-[1-[[(1R,2S)-2-phenylcyclopropyl]amino]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
1-[[4-(methoxymethyl)-4-[1-[[(1R,2S)-2-phenylcyclopropyl]amino]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 400.56 g/mol, XLogP of 3.50, 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-[1-[[(1R,2S)-2-phenylcyclopropyl]amino]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 118290924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).