(2S,4S)-2-tert-butyl-4-[5-methyl-6-[4-[(2-oxo-1,3,2-dioxathian-5-yl)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid

C25H33N3O7S — CID 87561062

IUPAC(2S,4S)-2-tert-butyl-4-[5-methyl-6-[4-[(2-oxo-1,3,2-dioxathian-5-yl)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESCc1c(Oc2ccc(CC3COS(=O)OC3)cc2)ncnc1O[C@H]1CCN(C(=O)O)[C@H](C(C)(C)C)C1
InChIInChI=1S/C25H33N3O7S/c1-16-22(34-19-7-5-17(6-8-19)11-18-13-32-36(31)33-14-18)26-15-27-23(16)35-20-9-10-28(24(29)30)21(12-20)25(2,3)4/h5-8,15,18,20-21H,9-14H2,1-4H3,(H,29,30)/t18?,20-,21-,36?/m0/s1
InChIKeyWUULTIQKATWIBP-ZWBKSKFBSA-N
MW519.62 g/mol
LogP4.30
Rot. Bonds6

About (2S,4S)-2-tert-butyl-4-[5-methyl-6-[4-[(2-oxo-1,3,2-dioxathian-5-yl)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid

(2S,4S)-2-tert-butyl-4-[5-methyl-6-[4-[(2-oxo-1,3,2-dioxathian-5-yl)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid (PubChem CID 87561062) has the molecular formula C25H33N3O7S and a molecular weight of 519.62 g/mol. Its IUPAC name is (2S,4S)-2-tert-butyl-4-[5-methyl-6-[4-[(2-oxo-1,3,2-dioxathian-5-yl)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-tert-butyl-4-[5-methyl-6-[4-[(2-oxo-1,3,2-dioxathian-5-yl)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
PubChem CID87561062
Molecular FormulaC25H33N3O7S
Molecular Weight519.62 g/mol
Exact Mass519.20
IUPAC Name(2S,4S)-2-tert-butyl-4-[5-methyl-6-[4-[(2-oxo-1,3,2-dioxathian-5-yl)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESCc1c(Oc2ccc(CC3COS(=O)OC3)cc2)ncnc1O[C@H]1CCN(C(=O)O)[C@H](C(C)(C)C)C1
InChIInChI=1S/C25H33N3O7S/c1-16-22(34-19-7-5-17(6-8-19)11-18-13-32-36(31)33-14-18)26-15-27-23(16)35-20-9-10-28(24(29)30)21(12-20)25(2,3)4/h5-8,15,18,20-21H,9-14H2,1-4H3,(H,29,30)/t18?,20-,21-,36?/m0/s1
InChIKeyWUULTIQKATWIBP-ZWBKSKFBSA-N
XLogP4.30
TPSA120.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,4S)-2-tert-butyl-4-[5-methyl-6-[4-[(2-oxo-1,3,2-dioxathian-5-yl)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-tert-butyl-4-[5-methyl-6-[4-[(2-oxo-1,3,2-dioxathian-5-yl)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-2-tert-butyl-4-[5-methyl-6-[4-[(2-oxo-1,3,2-dioxathian-5-yl)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid (CID 87561062) is (2S,4S)-2-tert-butyl-4-[5-methyl-6-[4-[(2-oxo-1,3,2-dioxathian-5-yl)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-tert-butyl-4-[5-methyl-6-[4-[(2-oxo-1,3,2-dioxathian-5-yl)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-2-tert-butyl-4-[5-methyl-6-[4-[(2-oxo-1,3,2-dioxathian-5-yl)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid is Cc1c(Oc2ccc(CC3COS(=O)OC3)cc2)ncnc1O[C@H]1CCN(C(=O)O)[C@H](C(C)(C)C)C1.
What is the InChIKey of (2S,4S)-2-tert-butyl-4-[5-methyl-6-[4-[(2-oxo-1,3,2-dioxathian-5-yl)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The InChIKey is WUULTIQKATWIBP-ZWBKSKFBSA-N. The full InChI is InChI=1S/C25H33N3O7S/c1-16-22(34-19-7-5-17(6-8-19)11-18-13-32-36(31)33-14-18)26-15-27-23(16)35-20-9-10-28(24(29)30)21(12-20)25(2,3)4/h5-8,15,18,20-21H,9-14H2,1-4H3,(H,29,30)/t18?,20-,21-,36?/m0/s1.
What are the key properties of (2S,4S)-2-tert-butyl-4-[5-methyl-6-[4-[(2-oxo-1,3,2-dioxathian-5-yl)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
(2S,4S)-2-tert-butyl-4-[5-methyl-6-[4-[(2-oxo-1,3,2-dioxathian-5-yl)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 519.62 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-tert-butyl-4-[5-methyl-6-[4-[(2-oxo-1,3,2-dioxathian-5-yl)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 87561062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).