3-[1-(cycloheptylmethyl)piperidin-4-yl]-3-hydroxycyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid

C20H32F3NO5 — CID 166287850

IUPAC3-[1-(cycloheptylmethyl)piperidin-4-yl]-3-hydroxycyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1CC(O)(C2CCN(CC3CCCCCC3)CC2)C1
InChIInChI=1S/C18H31NO3.C2HF3O2/c20-17(21)15-11-18(22,12-15)16-7-9-19(10-8-16)13-14-5-3-1-2-4-6-14;3-2(4,5)1(6)7/h14-16,22H,1-13H2,(H,20,21);(H,6,7)
InChIKeyKOBMSUUFGOYLIP-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.53
Rot. Bonds4

About 3-[1-(cycloheptylmethyl)piperidin-4-yl]-3-hydroxycyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid

3-[1-(cycloheptylmethyl)piperidin-4-yl]-3-hydroxycyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 166287850) has the molecular formula C20H32F3NO5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-[1-(cycloheptylmethyl)piperidin-4-yl]-3-hydroxycyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[1-(cycloheptylmethyl)piperidin-4-yl]-3-hydroxycyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID166287850
Molecular FormulaC20H32F3NO5
Molecular Weight423.47 g/mol
Exact Mass423.22
IUPAC Name3-[1-(cycloheptylmethyl)piperidin-4-yl]-3-hydroxycyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1CC(O)(C2CCN(CC3CCCCCC3)CC2)C1
InChIInChI=1S/C18H31NO3.C2HF3O2/c20-17(21)15-11-18(22,12-15)16-7-9-19(10-8-16)13-14-5-3-1-2-4-6-14;3-2(4,5)1(6)7/h14-16,22H,1-13H2,(H,20,21);(H,6,7)
InChIKeyKOBMSUUFGOYLIP-UHFFFAOYSA-N
XLogP3.53
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(cycloheptylmethyl)piperidin-4-yl]-3-hydroxycyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[1-(cycloheptylmethyl)piperidin-4-yl]-3-hydroxycyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 166287850) is 3-[1-(cycloheptylmethyl)piperidin-4-yl]-3-hydroxycyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[1-(cycloheptylmethyl)piperidin-4-yl]-3-hydroxycyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[1-(cycloheptylmethyl)piperidin-4-yl]-3-hydroxycyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C1CC(O)(C2CCN(CC3CCCCCC3)CC2)C1.
What is the InChIKey of 3-[1-(cycloheptylmethyl)piperidin-4-yl]-3-hydroxycyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KOBMSUUFGOYLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3.C2HF3O2/c20-17(21)15-11-18(22,12-15)16-7-9-19(10-8-16)13-14-5-3-1-2-4-6-14;3-2(4,5)1(6)7/h14-16,22H,1-13H2,(H,20,21);(H,6,7).
What are the key properties of 3-[1-(cycloheptylmethyl)piperidin-4-yl]-3-hydroxycyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
3-[1-(cycloheptylmethyl)piperidin-4-yl]-3-hydroxycyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 423.47 g/mol, XLogP of 3.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cycloheptylmethyl)piperidin-4-yl]-3-hydroxycyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166287850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).