(2R,4S)-2-(4-fluoro-2-methylphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-1-carboxylic acid

C22H32FN3O4 — CID 21029362

IUPAC(2R,4S)-2-(4-fluoro-2-methylphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-1-carboxylic acid
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)CCN1C(=O)O
InChIInChI=1S/C22H32FN3O4/c1-15-13-16(23)5-6-18(15)19-14-17(7-8-26(19)20(27)28)24-9-11-25(12-10-24)21(29)30-22(2,3)4/h5-6,13,17,19H,7-12,14H2,1-4H3,(H,27,28)/t17-,19+/m0/s1
InChIKeyOYVDXUAQSKNDOX-PKOBYXMFSA-N
MW421.51 g/mol
LogP3.87
Rot. Bonds2

About (2R,4S)-2-(4-fluoro-2-methylphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-1-carboxylic acid

(2R,4S)-2-(4-fluoro-2-methylphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-1-carboxylic acid (PubChem CID 21029362) has the molecular formula C22H32FN3O4 and a molecular weight of 421.51 g/mol. Its IUPAC name is (2R,4S)-2-(4-fluoro-2-methylphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-2-(4-fluoro-2-methylphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-1-carboxylic acid
PubChem CID21029362
Molecular FormulaC22H32FN3O4
Molecular Weight421.51 g/mol
Exact Mass421.24
IUPAC Name(2R,4S)-2-(4-fluoro-2-methylphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-1-carboxylic acid
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)CCN1C(=O)O
InChIInChI=1S/C22H32FN3O4/c1-15-13-16(23)5-6-18(15)19-14-17(7-8-26(19)20(27)28)24-9-11-25(12-10-24)21(29)30-22(2,3)4/h5-6,13,17,19H,7-12,14H2,1-4H3,(H,27,28)/t17-,19+/m0/s1
InChIKeyOYVDXUAQSKNDOX-PKOBYXMFSA-N
XLogP3.87
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 90919304
4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid
CID 68592432
(2R,4R)-4-[(8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid
CID 18439814
(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R,4R)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid
CID 171927621
2-(4-fluoro-2-methylphenyl)-4-morpholin-4-ylpiperidine-1-carboxamide
CID 142832547
(2R,4S)-4-[carbamoyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid
CID 68878667
tert-butyl (4S)-4-(4-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate
CID 95566777
tert-butyl (3S,4S)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990725
tert-butyl (3S,4R)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990730
tert-butyl (3S)-3-amino-4-(4-fluoro-2-methylphenyl)pyrrolidine-1-carboxylate
CID 155346444
2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
CID 22037098
(2R,4S)-4-(azepan-1-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;(2S,4R)-4-(azepan-1-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;tetrahydrochloride
CID 162038775

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-(4-fluoro-2-methylphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of (2R,4S)-2-(4-fluoro-2-methylphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-1-carboxylic acid (CID 21029362) is (2R,4S)-2-(4-fluoro-2-methylphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for (2R,4S)-2-(4-fluoro-2-methylphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for (2R,4S)-2-(4-fluoro-2-methylphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-1-carboxylic acid is Cc1cc(F)ccc1[C@H]1C[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)CCN1C(=O)O.
What is the InChIKey of (2R,4S)-2-(4-fluoro-2-methylphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-1-carboxylic acid?
The InChIKey is OYVDXUAQSKNDOX-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H32FN3O4/c1-15-13-16(23)5-6-18(15)19-14-17(7-8-26(19)20(27)28)24-9-11-25(12-10-24)21(29)30-22(2,3)4/h5-6,13,17,19H,7-12,14H2,1-4H3,(H,27,28)/t17-,19+/m0/s1.
What are the key properties of (2R,4S)-2-(4-fluoro-2-methylphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-1-carboxylic acid?
(2R,4S)-2-(4-fluoro-2-methylphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 421.51 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-(4-fluoro-2-methylphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 21029362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).