(4S)-4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

C19H27FN2O3 — CID 90886878

IUPAC(4S)-4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)OC[C@H](CN2CCC(Cc3ccc(F)cc3)CC2)N1C(=O)O
InChIInChI=1S/C19H27FN2O3/c1-19(2)22(18(23)24)17(13-25-19)12-21-9-7-15(8-10-21)11-14-3-5-16(20)6-4-14/h3-6,15,17H,7-13H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyONGIEELNOPDLGR-KRWDZBQOSA-N
MW350.43 g/mol
LogP3.20
Rot. Bonds4

About (4S)-4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

(4S)-4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 90886878) has the molecular formula C19H27FN2O3 and a molecular weight of 350.43 g/mol. Its IUPAC name is (4S)-4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID90886878
Molecular FormulaC19H27FN2O3
Molecular Weight350.43 g/mol
Exact Mass350.20
IUPAC Name(4S)-4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)OC[C@H](CN2CCC(Cc3ccc(F)cc3)CC2)N1C(=O)O
InChIInChI=1S/C19H27FN2O3/c1-19(2)22(18(23)24)17(13-25-19)12-21-9-7-15(8-10-21)11-14-3-5-16(20)6-4-14/h3-6,15,17H,7-13H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyONGIEELNOPDLGR-KRWDZBQOSA-N
XLogP3.20
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of (4S)-4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (CID 90886878) is (4S)-4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for (4S)-4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for (4S)-4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is CC1(C)OC[C@H](CN2CCC(Cc3ccc(F)cc3)CC2)N1C(=O)O.
What is the InChIKey of (4S)-4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is ONGIEELNOPDLGR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H27FN2O3/c1-19(2)22(18(23)24)17(13-25-19)12-21-9-7-15(8-10-21)11-14-3-5-16(20)6-4-14/h3-6,15,17H,7-13H2,1-2H3,(H,23,24)/t17-/m0/s1.
What are the key properties of (4S)-4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
(4S)-4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 350.43 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 90886878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).