US10214537, Example 153

C14H18FNO2 — CID 132220333

IUPAC(3-fluorophenyl)-[(2S,4R)-4-hydroxy-2-propan-2-ylpyrrolidin-1-yl]methanone
SMILESCC(C)[C@@H]1C[C@H](CN1C(=O)C2=CC(=CC=C2)F)O
InChIInChI=1S/C14H18FNO2/c1-9(2)13-7-12(17)8-16(13)14(18)10-4-3-5-11(15)6-10/h3-6,9,12-13,17H,7-8H2,1-2H3/t12-,13+/m1/s1
InChIKeyXVAGLDLFVFDFOA-OLZOCXBDSA-N
MW251.30 g/mol
LogP2.40
Rot. Bonds2

About US10214537, Example 153

US10214537, Example 153 (PubChem CID 132220333) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is (3-fluorophenyl)-[(2S,4R)-4-hydroxy-2-propan-2-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound NameUS10214537, Example 153
PubChem CID132220333
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name(3-fluorophenyl)-[(2S,4R)-4-hydroxy-2-propan-2-ylpyrrolidin-1-yl]methanone
SMILESCC(C)[C@@H]1C[C@H](CN1C(=O)C2=CC(=CC=C2)F)O
InChIInChI=1S/C14H18FNO2/c1-9(2)13-7-12(17)8-16(13)14(18)10-4-3-5-11(15)6-10/h3-6,9,12-13,17H,7-8H2,1-2H3/t12-,13+/m1/s1
InChIKeyXVAGLDLFVFDFOA-OLZOCXBDSA-N
XLogP2.40
TPSA40.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity308

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Azd-2927
CID 57345449
N,N-bis(2-hydroxypropyl)benzamide
CID 11470407
3-(4-Fluoro-phenyl)-1-[2-(3-hydroxy-pyrrolidin-1-yl)-1-phenyl-ethyl]-1H-pyridin-2-one
CID 44269859
2-[(2R)-1-hydroxybutan-2-yl]-3H-isoindol-1-one
CID 57328040
N,N-Bis(2-hydroxyethyl)benzamide
CID 94109
(3-Hydroxy-1-piperidinyl)phenylmethanone
CID 14920287
3-Pyrrolidinol, 1-benzoyl-, (S)-
CID 58357553
1-Benzoyl-4-(1-hydroxy-4-methylpentan-2-yl)-1,4-diazepan-5-one
CID 9547751
2,6-Difluoro-N-[(oxolan-3-YL)methyl]-N-propylbenzamide
CID 91915475
Benzamide, N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)propyl]-
CID 11310317
(4-dodecylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 72735808
(4-dodecylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 72735809

Frequently Asked Questions

What is the IUPAC name of US10214537, Example 153?
The IUPAC name of US10214537, Example 153 (CID 132220333) is (3-fluorophenyl)-[(2S,4R)-4-hydroxy-2-propan-2-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for US10214537, Example 153?
The canonical SMILES for US10214537, Example 153 is CC(C)[C@@H]1C[C@H](CN1C(=O)C2=CC(=CC=C2)F)O.
What is the InChIKey of US10214537, Example 153?
The InChIKey is XVAGLDLFVFDFOA-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-9(2)13-7-12(17)8-16(13)14(18)10-4-3-5-11(15)6-10/h3-6,9,12-13,17H,7-8H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of US10214537, Example 153?
US10214537, Example 153 has a molecular weight of 251.30 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for US10214537, Example 153 is sourced from PubChem (CID 132220333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).