methyl (2S)-1-[1-[(5-fluoro-2-hydroxyphenyl)methyl]piperidin-4-yl]pyrrolidine-2-carboxylate

C18H25FN2O3 — CID 138014171

IUPACmethyl (2S)-1-[1-[(5-fluoro-2-hydroxyphenyl)methyl]piperidin-4-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C1CCN(Cc2cc(F)ccc2O)CC1
InChIInChI=1S/C18H25FN2O3/c1-24-18(23)16-3-2-8-21(16)15-6-9-20(10-7-15)12-13-11-14(19)4-5-17(13)22/h4-5,11,15-16,22H,2-3,6-10,12H2,1H3/t16-/m0/s1
InChIKeyNYMJTHBJPFPDCV-INIZCTEOSA-N
MW336.41 g/mol
LogP2.13
Rot. Bonds4

About methyl (2S)-1-[1-[(5-fluoro-2-hydroxyphenyl)methyl]piperidin-4-yl]pyrrolidine-2-carboxylate

methyl (2S)-1-[1-[(5-fluoro-2-hydroxyphenyl)methyl]piperidin-4-yl]pyrrolidine-2-carboxylate (PubChem CID 138014171) has the molecular formula C18H25FN2O3 and a molecular weight of 336.41 g/mol. Its IUPAC name is methyl (2S)-1-[1-[(5-fluoro-2-hydroxyphenyl)methyl]piperidin-4-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[1-[(5-fluoro-2-hydroxyphenyl)methyl]piperidin-4-yl]pyrrolidine-2-carboxylate
PubChem CID138014171
Molecular FormulaC18H25FN2O3
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Namemethyl (2S)-1-[1-[(5-fluoro-2-hydroxyphenyl)methyl]piperidin-4-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C1CCN(Cc2cc(F)ccc2O)CC1
InChIInChI=1S/C18H25FN2O3/c1-24-18(23)16-3-2-8-21(16)15-6-9-20(10-7-15)12-13-11-14(19)4-5-17(13)22/h4-5,11,15-16,22H,2-3,6-10,12H2,1H3/t16-/m0/s1
InChIKeyNYMJTHBJPFPDCV-INIZCTEOSA-N
XLogP2.13
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[1-[(5-fluoro-2-hydroxyphenyl)methyl]piperidin-4-yl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[1-[(5-fluoro-2-hydroxyphenyl)methyl]piperidin-4-yl]pyrrolidine-2-carboxylate (CID 138014171) is methyl (2S)-1-[1-[(5-fluoro-2-hydroxyphenyl)methyl]piperidin-4-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[1-[(5-fluoro-2-hydroxyphenyl)methyl]piperidin-4-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[1-[(5-fluoro-2-hydroxyphenyl)methyl]piperidin-4-yl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C1CCN(Cc2cc(F)ccc2O)CC1.
What is the InChIKey of methyl (2S)-1-[1-[(5-fluoro-2-hydroxyphenyl)methyl]piperidin-4-yl]pyrrolidine-2-carboxylate?
The InChIKey is NYMJTHBJPFPDCV-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25FN2O3/c1-24-18(23)16-3-2-8-21(16)15-6-9-20(10-7-15)12-13-11-14(19)4-5-17(13)22/h4-5,11,15-16,22H,2-3,6-10,12H2,1H3/t16-/m0/s1.
What are the key properties of methyl (2S)-1-[1-[(5-fluoro-2-hydroxyphenyl)methyl]piperidin-4-yl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[1-[(5-fluoro-2-hydroxyphenyl)methyl]piperidin-4-yl]pyrrolidine-2-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[1-[(5-fluoro-2-hydroxyphenyl)methyl]piperidin-4-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 138014171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).