methyl (1S,3R,4S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-4-hydroxycyclopentane-1-carboxylate

C18H25FN2O3 — CID 98799931

IUPACmethyl (1S,3R,4S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-4-hydroxycyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](N2CCC(Nc3ccc(F)cc3)CC2)[C@@H](O)C1
InChIInChI=1S/C18H25FN2O3/c1-24-18(23)12-10-16(17(22)11-12)21-8-6-15(7-9-21)20-14-4-2-13(19)3-5-14/h2-5,12,15-17,20,22H,6-11H2,1H3/t12-,16+,17-/m0/s1
InChIKeyOIUCORRGRMIMEW-VUCTXSBTSA-N
MW336.41 g/mol
LogP2.01
Rot. Bonds4

About methyl (1S,3R,4S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-4-hydroxycyclopentane-1-carboxylate

methyl (1S,3R,4S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-4-hydroxycyclopentane-1-carboxylate (PubChem CID 98799931) has the molecular formula C18H25FN2O3 and a molecular weight of 336.41 g/mol. Its IUPAC name is methyl (1S,3R,4S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-4-hydroxycyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,4S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-4-hydroxycyclopentane-1-carboxylate
PubChem CID98799931
Molecular FormulaC18H25FN2O3
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Namemethyl (1S,3R,4S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-4-hydroxycyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](N2CCC(Nc3ccc(F)cc3)CC2)[C@@H](O)C1
InChIInChI=1S/C18H25FN2O3/c1-24-18(23)12-10-16(17(22)11-12)21-8-6-15(7-9-21)20-14-4-2-13(19)3-5-14/h2-5,12,15-17,20,22H,6-11H2,1H3/t12-,16+,17-/m0/s1
InChIKeyOIUCORRGRMIMEW-VUCTXSBTSA-N
XLogP2.01
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,4S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-4-hydroxycyclopentane-1-carboxylate?
The IUPAC name of methyl (1S,3R,4S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-4-hydroxycyclopentane-1-carboxylate (CID 98799931) is methyl (1S,3R,4S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-4-hydroxycyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S,3R,4S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-4-hydroxycyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S,3R,4S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-4-hydroxycyclopentane-1-carboxylate is COC(=O)[C@H]1C[C@@H](N2CCC(Nc3ccc(F)cc3)CC2)[C@@H](O)C1.
What is the InChIKey of methyl (1S,3R,4S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-4-hydroxycyclopentane-1-carboxylate?
The InChIKey is OIUCORRGRMIMEW-VUCTXSBTSA-N. The full InChI is InChI=1S/C18H25FN2O3/c1-24-18(23)12-10-16(17(22)11-12)21-8-6-15(7-9-21)20-14-4-2-13(19)3-5-14/h2-5,12,15-17,20,22H,6-11H2,1H3/t12-,16+,17-/m0/s1.
What are the key properties of methyl (1S,3R,4S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-4-hydroxycyclopentane-1-carboxylate?
methyl (1S,3R,4S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-4-hydroxycyclopentane-1-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,4S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-4-hydroxycyclopentane-1-carboxylate is sourced from PubChem (CID 98799931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).